[6-hydroxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-15-[(E)-3-methyl-4-oxobut-2-enyl]-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-8-yl] acetate

C30H32O8 — CID 53392822

IUPAC[6-hydroxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-15-[(E)-3-methyl-4-oxobut-2-enyl]-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-8-yl] acetate
SMILESCC(=O)Oc1cc(O)c(CC=C(C)C)c2c1C(=O)C1=CC3CC4C(C)(C)OC(C/C=C(\C)C=O)(C3=O)C14O2
InChIInChI=1S/C30H32O8/c1-15(2)7-8-19-21(33)13-22(36-17(4)32)24-25(34)20-11-18-12-23-28(5,6)38-29(27(18)35,10-9-16(3)14-31)30(20,23)37-26(19)24/h7,9,11,13-14,18,23,33H,8,10,12H2,1-6H3/b16-9+
InChIKeyTUSLKFYWBPXQSS-CXUHLZMHSA-N
MW520.58 g/mol
LogP4.37
Rot. Bonds6

About [6-hydroxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-15-[(E)-3-methyl-4-oxobut-2-enyl]-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-8-yl] acetate

[6-hydroxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-15-[(E)-3-methyl-4-oxobut-2-enyl]-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-8-yl] acetate (PubChem CID 53392822) has the molecular formula C30H32O8 and a molecular weight of 520.58 g/mol. Its IUPAC name is [6-hydroxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-15-[(E)-3-methyl-4-oxobut-2-enyl]-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-8-yl] acetate.

Molecular Properties

Compound Name[6-hydroxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-15-[(E)-3-methyl-4-oxobut-2-enyl]-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-8-yl] acetate
PubChem CID53392822
Molecular FormulaC30H32O8
Molecular Weight520.58 g/mol
Exact Mass520.21
IUPAC Name[6-hydroxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-15-[(E)-3-methyl-4-oxobut-2-enyl]-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-8-yl] acetate
SMILESCC(=O)Oc1cc(O)c(CC=C(C)C)c2c1C(=O)C1=CC3CC4C(C)(C)OC(C/C=C(\C)C=O)(C3=O)C14O2
InChIInChI=1S/C30H32O8/c1-15(2)7-8-19-21(33)13-22(36-17(4)32)24-25(34)20-11-18-12-23-28(5,6)38-29(27(18)35,10-9-16(3)14-31)30(20,23)37-26(19)24/h7,9,11,13-14,18,23,33H,8,10,12H2,1-6H3/b16-9+
InChIKeyTUSLKFYWBPXQSS-CXUHLZMHSA-N
XLogP4.37
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.58
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [6-hydroxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-15-[(E)-3-methyl-4-oxobut-2-enyl]-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-8-yl] acetate with MolForge

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Related Compounds

(1S,13S,15R)-6,8-dihydroxy-17,17-dimethyl-5,15-bis(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione
CID 102303099
(E)-4-[(1S,2S,13S,15R)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enal
CID 10603834
(Z)-4-[(1S,2S,13S,15R)-8-hydroxy-17,17-dimethyl-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enal
CID 118737825
(Z)-4-[(1S,2S,13S,15R)-6,8-dihydroxy-5-(2-hydroxy-3-methylbut-2-enyl)-17,17-dimethyl-7-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enoic acid
CID 163184223
(2R,13S,15S)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dihydroxy-17,17-dimethyl-5,15-bis(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione
CID 18293420
(Z)-4-[(1S,2S,19R)-12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoic acid
CID 171361439
(E)-4-[(2S,17S)-12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoic acid
CID 6419329
(2R,13R,15S)-6,8-dihydroxy-17,17-dimethyl-5,15-bis(3-methylbut-2-enyl)-7-[(E)-4-methylpent-2-enyl]-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione
CID 127043739
(1S,13S,15R)-6-hydroxy-8-methoxy-17,17-dimethyl-5-(2-methylbut-3-en-2-yl)-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione
CID 101027046
(E)-4-[12-acetyloxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-19-yl]-2-methylbut-2-enoic acid
CID 6153621
(E)-4-[(1S,2S,8S,17S,19S)-12-acetyloxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-19-yl]-2-methylbut-2-enoic acid
CID 99647345
(1S,2S,13S,15R)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dihydroxy-15-(4-hydroxy-3-methylbut-2-enyl)-17,17-dimethyl-5-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione
CID 163184062

Frequently Asked Questions

What is the IUPAC name of [6-hydroxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-15-[(E)-3-methyl-4-oxobut-2-enyl]-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-8-yl] acetate?
The IUPAC name of [6-hydroxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-15-[(E)-3-methyl-4-oxobut-2-enyl]-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-8-yl] acetate (CID 53392822) is [6-hydroxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-15-[(E)-3-methyl-4-oxobut-2-enyl]-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-8-yl] acetate.
What is the SMILES notation for [6-hydroxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-15-[(E)-3-methyl-4-oxobut-2-enyl]-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-8-yl] acetate?
The canonical SMILES for [6-hydroxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-15-[(E)-3-methyl-4-oxobut-2-enyl]-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-8-yl] acetate is CC(=O)Oc1cc(O)c(CC=C(C)C)c2c1C(=O)C1=CC3CC4C(C)(C)OC(C/C=C(\C)C=O)(C3=O)C14O2.
What is the InChIKey of [6-hydroxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-15-[(E)-3-methyl-4-oxobut-2-enyl]-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-8-yl] acetate?
The InChIKey is TUSLKFYWBPXQSS-CXUHLZMHSA-N. The full InChI is InChI=1S/C30H32O8/c1-15(2)7-8-19-21(33)13-22(36-17(4)32)24-25(34)20-11-18-12-23-28(5,6)38-29(27(18)35,10-9-16(3)14-31)30(20,23)37-26(19)24/h7,9,11,13-14,18,23,33H,8,10,12H2,1-6H3/b16-9+.
What are the key properties of [6-hydroxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-15-[(E)-3-methyl-4-oxobut-2-enyl]-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-8-yl] acetate?
[6-hydroxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-15-[(E)-3-methyl-4-oxobut-2-enyl]-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-8-yl] acetate has a molecular weight of 520.58 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-hydroxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-15-[(E)-3-methyl-4-oxobut-2-enyl]-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-8-yl] acetate is sourced from PubChem (CID 53392822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).