(1R,3S,7R,8E,11S,12R)-12-[(Z,2S)-5,6-dihydroxy-6-methylhept-3-en-2-yl]-8-(hydroxymethyl)-1,4-dimethyltricyclo[9.3.0.03,7]tetradeca-4,8-dien-6-one

C25H38O4 — CID 53359839

IUPAC(1R,3S,7R,8E,11S,12R)-12-[(Z,2S)-5,6-dihydroxy-6-methylhept-3-en-2-yl]-8-(hydroxymethyl)-1,4-dimethyltricyclo[9.3.0.03,7]tetradeca-4,8-dien-6-one
SMILESCC1=CC(=O)[C@H]2/C(CO)=C\C[C@H]3[C@@H]([C@@H](C)/C=C\C(O)C(C)(C)O)CC[C@]3(C)C[C@H]12
InChIInChI=1S/C25H38O4/c1-15(6-9-22(28)24(3,4)29)18-10-11-25(5)13-19-16(2)12-21(27)23(19)17(14-26)7-8-20(18)25/h6-7,9,12,15,18-20,22-23,26,28-29H,8,10-11,13-14H2,1-5H3/b9-6-,17-7-/t15-,18+,19+,20-,22?,23-,25+/m0/s1
InChIKeyXNUYGVJVLYMPBR-BEJGHCOTSA-N
MW402.58 g/mol
LogP3.82
Rot. Bonds5

About (1R,3S,7R,8E,11S,12R)-12-[(Z,2S)-5,6-dihydroxy-6-methylhept-3-en-2-yl]-8-(hydroxymethyl)-1,4-dimethyltricyclo[9.3.0.03,7]tetradeca-4,8-dien-6-one

(1R,3S,7R,8E,11S,12R)-12-[(Z,2S)-5,6-dihydroxy-6-methylhept-3-en-2-yl]-8-(hydroxymethyl)-1,4-dimethyltricyclo[9.3.0.03,7]tetradeca-4,8-dien-6-one (PubChem CID 53359839) has the molecular formula C25H38O4 and a molecular weight of 402.58 g/mol. Its IUPAC name is (1R,3S,7R,8E,11S,12R)-12-[(Z,2S)-5,6-dihydroxy-6-methylhept-3-en-2-yl]-8-(hydroxymethyl)-1,4-dimethyltricyclo[9.3.0.03,7]tetradeca-4,8-dien-6-one.

Molecular Properties

Compound Name(1R,3S,7R,8E,11S,12R)-12-[(Z,2S)-5,6-dihydroxy-6-methylhept-3-en-2-yl]-8-(hydroxymethyl)-1,4-dimethyltricyclo[9.3.0.03,7]tetradeca-4,8-dien-6-one
PubChem CID53359839
Molecular FormulaC25H38O4
Molecular Weight402.58 g/mol
Exact Mass402.28
IUPAC Name(1R,3S,7R,8E,11S,12R)-12-[(Z,2S)-5,6-dihydroxy-6-methylhept-3-en-2-yl]-8-(hydroxymethyl)-1,4-dimethyltricyclo[9.3.0.03,7]tetradeca-4,8-dien-6-one
SMILESCC1=CC(=O)[C@H]2/C(CO)=C\C[C@H]3[C@@H]([C@@H](C)/C=C\C(O)C(C)(C)O)CC[C@]3(C)C[C@H]12
InChIInChI=1S/C25H38O4/c1-15(6-9-22(28)24(3,4)29)18-10-11-25(5)13-19-16(2)12-21(27)23(19)17(14-26)7-8-20(18)25/h6-7,9,12,15,18-20,22-23,26,28-29H,8,10-11,13-14H2,1-5H3/b9-6-,17-7-/t15-,18+,19+,20-,22?,23-,25+/m0/s1
InChIKeyXNUYGVJVLYMPBR-BEJGHCOTSA-N
XLogP3.82
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.58
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,3S,7S,8E,11S,12R)-1,4-dimethyl-12-[(2S,3E)-6-methylhepta-3,5-dien-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde
CID 11291538
(1R,3S,7R,11S,12R)-1,4-dimethyl-12-[(2S)-6-methylhept-5-en-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde
CID 149356934
2-[2-[2-[2-(1-adamantyl)acetyl]oxyethoxy]ethoxy]ethyl (E,4S)-4-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]pent-2-enoate
CID 166634358
(1R,3S,7R,8E,11R,12S)-12-hydroxy-12-[(2S)-6-hydroxy-6-methylheptan-2-yl]-1,4-dimethyl-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde
CID 162655768
(1R,3S,7R,11R,12S)-12-[[(1S,3R,6S,7R,11R)-10-formyl-3,14-dimethyl-6-[(2S)-6-methylhept-5-en-2-yl]-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]oxy]-1,4-dimethyl-12-[(2S)-6-methylhept-5-en-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde
CID 163104079
(Z,6S)-6-[(1R,3R,6S,7S,9Z,11S,14R)-14-hydroxy-3,10,14-trimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradec-9-enyl]-2-methylhept-2-enal
CID 162864729
15-hydroxy-3,15-dimethyl-6-(6-methylhepta-3,5-dien-2-yl)-12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-en-11-one
CID 162815747
13,15-dihydroxy-3,15-dimethyl-6-(6-methylhepta-3,5-dien-2-yl)-12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-en-11-one
CID 162969597
8-(hydroxymethyl)-1,4-dimethyl-12-(6-methylhepta-3,5-dien-2-yl)tricyclo[9.3.0.03,7]tetradeca-3(7),8-dien-6-one
CID 163109361
(5R,9R,10R,13S,14S,17S)-17-[(E,2S)-5,6-dihydroxy-6-methylhept-3-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 56953858
(3aS,5aR,6R,8aR)-3a-hydroxy-6-[(2R,5R)-6-hydroxy-5-(hydroxymethyl)-6-methylhept-3-en-2-yl]-5a-methyl-4,5,6,7,8,8a-hexahydrocyclopenta[e][1]benzofuran-2-one
CID 139586785
(5aR,6R,8aR)-6-[(E,2R,5R)-6-hydroxy-5-(hydroxymethyl)-6-methylhept-3-en-2-yl]-5a-methyl-6,7,8,8a-tetrahydro-5H-cyclopenta[e][1]benzofuran-2-one
CID 139587201

Frequently Asked Questions

What is the IUPAC name of (1R,3S,7R,8E,11S,12R)-12-[(Z,2S)-5,6-dihydroxy-6-methylhept-3-en-2-yl]-8-(hydroxymethyl)-1,4-dimethyltricyclo[9.3.0.03,7]tetradeca-4,8-dien-6-one?
The IUPAC name of (1R,3S,7R,8E,11S,12R)-12-[(Z,2S)-5,6-dihydroxy-6-methylhept-3-en-2-yl]-8-(hydroxymethyl)-1,4-dimethyltricyclo[9.3.0.03,7]tetradeca-4,8-dien-6-one (CID 53359839) is (1R,3S,7R,8E,11S,12R)-12-[(Z,2S)-5,6-dihydroxy-6-methylhept-3-en-2-yl]-8-(hydroxymethyl)-1,4-dimethyltricyclo[9.3.0.03,7]tetradeca-4,8-dien-6-one.
What is the SMILES notation for (1R,3S,7R,8E,11S,12R)-12-[(Z,2S)-5,6-dihydroxy-6-methylhept-3-en-2-yl]-8-(hydroxymethyl)-1,4-dimethyltricyclo[9.3.0.03,7]tetradeca-4,8-dien-6-one?
The canonical SMILES for (1R,3S,7R,8E,11S,12R)-12-[(Z,2S)-5,6-dihydroxy-6-methylhept-3-en-2-yl]-8-(hydroxymethyl)-1,4-dimethyltricyclo[9.3.0.03,7]tetradeca-4,8-dien-6-one is CC1=CC(=O)[C@H]2/C(CO)=C\C[C@H]3[C@@H]([C@@H](C)/C=C\C(O)C(C)(C)O)CC[C@]3(C)C[C@H]12.
What is the InChIKey of (1R,3S,7R,8E,11S,12R)-12-[(Z,2S)-5,6-dihydroxy-6-methylhept-3-en-2-yl]-8-(hydroxymethyl)-1,4-dimethyltricyclo[9.3.0.03,7]tetradeca-4,8-dien-6-one?
The InChIKey is XNUYGVJVLYMPBR-BEJGHCOTSA-N. The full InChI is InChI=1S/C25H38O4/c1-15(6-9-22(28)24(3,4)29)18-10-11-25(5)13-19-16(2)12-21(27)23(19)17(14-26)7-8-20(18)25/h6-7,9,12,15,18-20,22-23,26,28-29H,8,10-11,13-14H2,1-5H3/b9-6-,17-7-/t15-,18+,19+,20-,22?,23-,25+/m0/s1.
What are the key properties of (1R,3S,7R,8E,11S,12R)-12-[(Z,2S)-5,6-dihydroxy-6-methylhept-3-en-2-yl]-8-(hydroxymethyl)-1,4-dimethyltricyclo[9.3.0.03,7]tetradeca-4,8-dien-6-one?
(1R,3S,7R,8E,11S,12R)-12-[(Z,2S)-5,6-dihydroxy-6-methylhept-3-en-2-yl]-8-(hydroxymethyl)-1,4-dimethyltricyclo[9.3.0.03,7]tetradeca-4,8-dien-6-one has a molecular weight of 402.58 g/mol, XLogP of 3.82, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,7R,8E,11S,12R)-12-[(Z,2S)-5,6-dihydroxy-6-methylhept-3-en-2-yl]-8-(hydroxymethyl)-1,4-dimethyltricyclo[9.3.0.03,7]tetradeca-4,8-dien-6-one is sourced from PubChem (CID 53359839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).