(1S,2S,9S,11R)-4-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-13,13-dimethyl-11-(3-methylbut-2-enyl)-3,12-dioxatetracyclo[7.4.1.02,7.02,11]tetradeca-4,7-diene-6,10-dione

C30H34O5 — CID 57395741

IUPAC(1S,2S,9S,11R)-4-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-13,13-dimethyl-11-(3-methylbut-2-enyl)-3,12-dioxatetracyclo[7.4.1.02,7.02,11]tetradeca-4,7-diene-6,10-dione
SMILESCC(C)=CCc1cc(C2=CC(=O)C3=C[C@@H]4C[C@H]5C(C)(C)O[C@@](CC=C(C)C)(C4=O)[C@@]35O2)ccc1O
InChIInChI=1S/C30H34O5/c1-17(2)7-8-19-13-20(9-10-23(19)31)25-16-24(32)22-14-21-15-26-28(5,6)35-29(27(21)33,12-11-18(3)4)30(22,26)34-25/h7,9-11,13-14,16,21,26,31H,8,12,15H2,1-6H3/t21-,26+,29+,30-/m1/s1
InChIKeyDPCFFOBSDPKXEL-TTYMUKSTSA-N
MW474.60 g/mol
LogP5.63
Rot. Bonds5

About (1S,2S,9S,11R)-4-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-13,13-dimethyl-11-(3-methylbut-2-enyl)-3,12-dioxatetracyclo[7.4.1.02,7.02,11]tetradeca-4,7-diene-6,10-dione

(1S,2S,9S,11R)-4-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-13,13-dimethyl-11-(3-methylbut-2-enyl)-3,12-dioxatetracyclo[7.4.1.02,7.02,11]tetradeca-4,7-diene-6,10-dione (PubChem CID 57395741) has the molecular formula C30H34O5 and a molecular weight of 474.60 g/mol. Its IUPAC name is (1S,2S,9S,11R)-4-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-13,13-dimethyl-11-(3-methylbut-2-enyl)-3,12-dioxatetracyclo[7.4.1.02,7.02,11]tetradeca-4,7-diene-6,10-dione.

Molecular Properties

Compound Name(1S,2S,9S,11R)-4-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-13,13-dimethyl-11-(3-methylbut-2-enyl)-3,12-dioxatetracyclo[7.4.1.02,7.02,11]tetradeca-4,7-diene-6,10-dione
PubChem CID57395741
Molecular FormulaC30H34O5
Molecular Weight474.60 g/mol
Exact Mass474.24
IUPAC Name(1S,2S,9S,11R)-4-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-13,13-dimethyl-11-(3-methylbut-2-enyl)-3,12-dioxatetracyclo[7.4.1.02,7.02,11]tetradeca-4,7-diene-6,10-dione
SMILESCC(C)=CCc1cc(C2=CC(=O)C3=C[C@@H]4C[C@H]5C(C)(C)O[C@@](CC=C(C)C)(C4=O)[C@@]35O2)ccc1O
InChIInChI=1S/C30H34O5/c1-17(2)7-8-19-13-20(9-10-23(19)31)25-16-24(32)22-14-21-15-26-28(5,6)35-29(27(21)33,12-11-18(3)4)30(22,26)34-25/h7,9-11,13-14,16,21,26,31H,8,12,15H2,1-6H3/t21-,26+,29+,30-/m1/s1
InChIKeyDPCFFOBSDPKXEL-TTYMUKSTSA-N
XLogP5.63
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.60
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2S,9S,11R)-4-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-13,13-dimethyl-11-(3-methylbut-2-enyl)-3,12-dioxatetracyclo[7.4.1.02,7.02,11]tetradeca-4,7-diene-6,10-dione 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
6-hydroxy-17,17-dimethyl-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4(9),5,7,11-tetraene-10,14-dione
CID 52916109
5-hydroxy-17,17-dimethyl-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4(9),5,7,11-tetraene-10,14-dione
CID 54580027
(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
(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
[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
(1S,2S,17S)-12-hydroxy-8,8,21,21-tetramethyl-19-(3-methylbut-2-enyl)-3,9,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.05,10]docosa-4(13),5(10),6,11,15-pentaene-14,18-dione
CID 71716450
(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
(1S,2S,13S,15R)-6,8-dihydroxy-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(9),5,7,11-tetraene-10,14-dione
CID 44583731
(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
(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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,9S,11R)-4-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-13,13-dimethyl-11-(3-methylbut-2-enyl)-3,12-dioxatetracyclo[7.4.1.02,7.02,11]tetradeca-4,7-diene-6,10-dione?
The IUPAC name of (1S,2S,9S,11R)-4-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-13,13-dimethyl-11-(3-methylbut-2-enyl)-3,12-dioxatetracyclo[7.4.1.02,7.02,11]tetradeca-4,7-diene-6,10-dione (CID 57395741) is (1S,2S,9S,11R)-4-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-13,13-dimethyl-11-(3-methylbut-2-enyl)-3,12-dioxatetracyclo[7.4.1.02,7.02,11]tetradeca-4,7-diene-6,10-dione.
What is the SMILES notation for (1S,2S,9S,11R)-4-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-13,13-dimethyl-11-(3-methylbut-2-enyl)-3,12-dioxatetracyclo[7.4.1.02,7.02,11]tetradeca-4,7-diene-6,10-dione?
The canonical SMILES for (1S,2S,9S,11R)-4-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-13,13-dimethyl-11-(3-methylbut-2-enyl)-3,12-dioxatetracyclo[7.4.1.02,7.02,11]tetradeca-4,7-diene-6,10-dione is CC(C)=CCc1cc(C2=CC(=O)C3=C[C@@H]4C[C@H]5C(C)(C)O[C@@](CC=C(C)C)(C4=O)[C@@]35O2)ccc1O.
What is the InChIKey of (1S,2S,9S,11R)-4-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-13,13-dimethyl-11-(3-methylbut-2-enyl)-3,12-dioxatetracyclo[7.4.1.02,7.02,11]tetradeca-4,7-diene-6,10-dione?
The InChIKey is DPCFFOBSDPKXEL-TTYMUKSTSA-N. The full InChI is InChI=1S/C30H34O5/c1-17(2)7-8-19-13-20(9-10-23(19)31)25-16-24(32)22-14-21-15-26-28(5,6)35-29(27(21)33,12-11-18(3)4)30(22,26)34-25/h7,9-11,13-14,16,21,26,31H,8,12,15H2,1-6H3/t21-,26+,29+,30-/m1/s1.
What are the key properties of (1S,2S,9S,11R)-4-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-13,13-dimethyl-11-(3-methylbut-2-enyl)-3,12-dioxatetracyclo[7.4.1.02,7.02,11]tetradeca-4,7-diene-6,10-dione?
(1S,2S,9S,11R)-4-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-13,13-dimethyl-11-(3-methylbut-2-enyl)-3,12-dioxatetracyclo[7.4.1.02,7.02,11]tetradeca-4,7-diene-6,10-dione has a molecular weight of 474.60 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,9S,11R)-4-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-13,13-dimethyl-11-(3-methylbut-2-enyl)-3,12-dioxatetracyclo[7.4.1.02,7.02,11]tetradeca-4,7-diene-6,10-dione is sourced from PubChem (CID 57395741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).