(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

C25H38O3 — CID 162864729

IUPAC(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
SMILESC/C(C=O)=C/CC[C@H](C)[C@@H]1CC[C@]2(C)C[C@@H]3[C@H](C(=O)C[C@@]3(C)O)/C(C)=C\C[C@@H]12
InChIInChI=1S/C25H38O3/c1-16(15-26)7-6-8-17(2)19-11-12-24(4)13-21-23(18(3)9-10-20(19)24)22(27)14-25(21,5)28/h7,9,15,17,19-21,23,28H,6,8,10-14H2,1-5H3/b16-7-,18-9-/t17-,19-,20-,21+,23+,24+,25+/m0/s1
InChIKeyZJBUGILYFJGAAU-APIQLJDESA-N
MW386.58 g/mol
LogP5.28
Rot. Bonds5

About (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

(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 (PubChem CID 162864729) has the molecular formula C25H38O3 and a molecular weight of 386.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162864729
Molecular FormulaC25H38O3
Molecular Weight386.58 g/mol
Exact Mass386.28
IUPAC Name(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
SMILESC/C(C=O)=C/CC[C@H](C)[C@@H]1CC[C@]2(C)C[C@@H]3[C@H](C(=O)C[C@@]3(C)O)/C(C)=C\C[C@@H]12
InChIInChI=1S/C25H38O3/c1-16(15-26)7-6-8-17(2)19-11-12-24(4)13-21-23(18(3)9-10-20(19)24)22(27)14-25(21,5)28/h7,9,15,17,19-21,23,28H,6,8,10-14H2,1-5H3/b16-7-,18-9-/t17-,19-,20-,21+,23+,24+,25+/m0/s1
InChIKeyZJBUGILYFJGAAU-APIQLJDESA-N
XLogP5.28
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.58
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

Analyze (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 with MolForge

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Related Compounds

(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
(1S,4aS,5R,8S,8aR)-2,5-dimethyl-8-[(2R)-6-methylhept-5-en-2-yl]-4,4a,6,7,8,8a-hexahydro-1H-naphthalene-1,5-diol
CID 102060692
(1R,3S,4R,7S,8E,11R)-4-hydroxy-1,4-dimethyl-12-[(2S)-6-methylhept-5-en-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradeca-8,12-diene-8-carbaldehyde
CID 101201587
4,12-dihydroxy-1,4-dimethyl-12-(6-methylhept-5-en-2-yl)-6-oxotricyclo[9.3.0.03,7]tetradec-8-ene-8-carbaldehyde
CID 76521997
(2S,6S,7S,8S)-1,3-dimethyl-8-(6-methylhept-5-en-2-yl)tricyclo[4.4.0.02,7]dec-3-ene
CID 162971766
(1R,2S,6R,10S)-3,7-dimethyl-10-(6-methylhept-5-en-2-yl)-11-oxatricyclo[5.3.1.02,6]undec-3-ene
CID 171120076
9-hydroxy-1,4-dimethyl-12-(6-methylhept-5-en-2-yl)-6-oxotricyclo[9.3.0.03,7]tetradeca-4,7-diene-8-carboxylic acid
CID 85437810
(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
(3aS,6aS)-3,3,6-trimethyl-2,3a,4,6a-tetrahydropentalen-1-one
CID 95565198
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
(E)-5-[(1S,5S,6R)-2,6-dimethyl-6-bicyclo[3.1.1]hept-2-enyl]-2-methylpent-2-enal
CID 91747476
1,6-dimethyl-4-(6-methylhept-5-en-2-yl)-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
CID 14707361

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C(C=O)=C/CC[C@H](C)[C@@H]1CC[C@]2(C)C[C@@H]3[C@H](C(=O)C[C@@]3(C)O)/C(C)=C\C[C@@H]12.
What is the InChIKey of (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?
The InChIKey is ZJBUGILYFJGAAU-APIQLJDESA-N. The full InChI is InChI=1S/C25H38O3/c1-16(15-26)7-6-8-17(2)19-11-12-24(4)13-21-23(18(3)9-10-20(19)24)22(27)14-25(21,5)28/h7,9,15,17,19-21,23,28H,6,8,10-14H2,1-5H3/b16-7-,18-9-/t17-,19-,20-,21+,23+,24+,25+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 386.58 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162864729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).