(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

C23H22O6 — CID 118737825

IUPAC(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
SMILESC/C(C=O)=C/C[C@@]12OC(C)(C)[C@@H]3C[C@@H](C=C4C(=O)c5c(O)cccc5O[C@]431)C2=O
InChIInChI=1S/C23H22O6/c1-12(11-24)7-8-22-20(27)13-9-14-19(26)18-15(25)5-4-6-16(18)28-23(14,22)17(10-13)21(2,3)29-22/h4-7,9,11,13,17,25H,8,10H2,1-3H3/b12-7-/t13-,17+,22+,23-/m1/s1
InChIKeyDQPKYEHRFQDOLK-RWPPGCTJSA-N
MW394.42 g/mol
LogP2.93
Rot. Bonds3

About (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

(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 (PubChem CID 118737825) has the molecular formula C23H22O6 and a molecular weight of 394.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118737825
Molecular FormulaC23H22O6
Molecular Weight394.42 g/mol
Exact Mass394.14
IUPAC Name(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
SMILESC/C(C=O)=C/C[C@@]12OC(C)(C)[C@@H]3C[C@@H](C=C4C(=O)c5c(O)cccc5O[C@]431)C2=O
InChIInChI=1S/C23H22O6/c1-12(11-24)7-8-22-20(27)13-9-14-19(26)18-15(25)5-4-6-16(18)28-23(14,22)17(10-13)21(2,3)29-22/h4-7,9,11,13,17,25H,8,10H2,1-3H3/b12-7-/t13-,17+,22+,23-/m1/s1
InChIKeyDQPKYEHRFQDOLK-RWPPGCTJSA-N
XLogP2.93
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

2-[[17,17-dimethyl-15-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4(9),5,7,11-tetraen-8-yl]oxy]acetic acid
CID 155516833
[(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-enyl] 2-(4-methylpiperazin-1-yl)acetate
CID 118737840
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
[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
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
8-hydroxy-15-[(E)-4-hydroxy-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 132601722
(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
(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
(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
8-hydroxy-13-methoxy-17,17-dimethyl-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 73019072
(1S,2S,13S,15R)-8-hydroxy-15-prop-2-enyl-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione
CID 71545369
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C(C=O)=C/C[C@@]12OC(C)(C)[C@@H]3C[C@@H](C=C4C(=O)c5c(O)cccc5O[C@]431)C2=O.
What is the InChIKey of (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?
The InChIKey is DQPKYEHRFQDOLK-RWPPGCTJSA-N. The full InChI is InChI=1S/C23H22O6/c1-12(11-24)7-8-22-20(27)13-9-14-19(26)18-15(25)5-4-6-16(18)28-23(14,22)17(10-13)21(2,3)29-22/h4-7,9,11,13,17,25H,8,10H2,1-3H3/b12-7-/t13-,17+,22+,23-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 394.42 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118737825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).