(1R,3S,4R,7R,8E,11S,12R)-4-hydroxy-1,4-dimethyl-12-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradec-8-ene-8-carbaldehyde

C25H36O3 — CID 10317884

IUPAC(1R,3S,4R,7R,8E,11S,12R)-4-hydroxy-1,4-dimethyl-12-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradec-8-ene-8-carbaldehyde
SMILESCC(C)=C/C=C\[C@H](C)[C@H]1CC[C@]2(C)C[C@H]3[C@@H](C(=O)C[C@@]3(C)O)/C(C=O)=C\C[C@@H]12
InChIInChI=1S/C25H36O3/c1-16(2)7-6-8-17(3)19-11-12-24(4)13-21-23(22(27)14-25(21,5)28)18(15-26)9-10-20(19)24/h6-9,15,17,19-21,23,28H,10-14H2,1-5H3/b8-6-,18-9-/t17-,19+,20-,21-,23-,24+,25+/m0/s1
InChIKeyTXEVVAPERSDMTN-NIBMOTIQSA-N
MW384.56 g/mol
LogP5.05
Rot. Bonds4

About (1R,3S,4R,7R,8E,11S,12R)-4-hydroxy-1,4-dimethyl-12-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradec-8-ene-8-carbaldehyde

(1R,3S,4R,7R,8E,11S,12R)-4-hydroxy-1,4-dimethyl-12-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradec-8-ene-8-carbaldehyde (PubChem CID 10317884) has the molecular formula C25H36O3 and a molecular weight of 384.56 g/mol. Its IUPAC name is (1R,3S,4R,7R,8E,11S,12R)-4-hydroxy-1,4-dimethyl-12-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradec-8-ene-8-carbaldehyde.

Molecular Properties

Compound Name(1R,3S,4R,7R,8E,11S,12R)-4-hydroxy-1,4-dimethyl-12-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradec-8-ene-8-carbaldehyde
PubChem CID10317884
Molecular FormulaC25H36O3
Molecular Weight384.56 g/mol
Exact Mass384.27
IUPAC Name(1R,3S,4R,7R,8E,11S,12R)-4-hydroxy-1,4-dimethyl-12-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradec-8-ene-8-carbaldehyde
SMILESCC(C)=C/C=C\[C@H](C)[C@H]1CC[C@]2(C)C[C@H]3[C@@H](C(=O)C[C@@]3(C)O)/C(C=O)=C\C[C@@H]12
InChIInChI=1S/C25H36O3/c1-16(2)7-6-8-17(3)19-11-12-24(4)13-21-23(22(27)14-25(21,5)28)18(15-26)9-10-20(19)24/h6-9,15,17,19-21,23,28H,10-14H2,1-5H3/b8-6-,18-9-/t17-,19+,20-,21-,23-,24+,25+/m0/s1
InChIKeyTXEVVAPERSDMTN-NIBMOTIQSA-N
XLogP5.05
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.56
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,3S,4R,7R,8E,11S,12R)-4-hydroxy-1,4-dimethyl-12-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradec-8-ene-8-carbaldehyde with MolForge

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Related Compounds

Ophiobolin A
CID 5281387
Ophiobolin C
CID 11234566
(1R,3S,4R,7S,8E,11S,12R)-4-hydroxy-1,4-dimethyl-12-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradec-8-ene-8-carbaldehyde
CID 132472797
(1R,3S,4R,6R,7S,8E,11S,12R)-4,6-dihydroxy-1,4-dimethyl-12-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]tricyclo[9.3.0.03,7]tetradec-8-ene-8-carbaldehyde
CID 155558263
Periconicin A
CID 10471036
Ophiobolin B
CID 12303081
Traversianal
CID 6442110
(1R,3S,4R,7S,8E,11R)-4-hydroxy-1,4-dimethyl-12-[(2S,3E)-6-methylhepta-3,5-dien-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradeca-8,12-diene-8-carbaldehyde
CID 155560070
CID 145957602
CID 145957602
(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
6-epi-Ophiobolin A
CID 12303079
Cochliobolin A
CID 5352017

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4R,7R,8E,11S,12R)-4-hydroxy-1,4-dimethyl-12-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradec-8-ene-8-carbaldehyde?
The IUPAC name of (1R,3S,4R,7R,8E,11S,12R)-4-hydroxy-1,4-dimethyl-12-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradec-8-ene-8-carbaldehyde (CID 10317884) is (1R,3S,4R,7R,8E,11S,12R)-4-hydroxy-1,4-dimethyl-12-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradec-8-ene-8-carbaldehyde.
What is the SMILES notation for (1R,3S,4R,7R,8E,11S,12R)-4-hydroxy-1,4-dimethyl-12-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradec-8-ene-8-carbaldehyde?
The canonical SMILES for (1R,3S,4R,7R,8E,11S,12R)-4-hydroxy-1,4-dimethyl-12-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradec-8-ene-8-carbaldehyde is CC(C)=C/C=C\[C@H](C)[C@H]1CC[C@]2(C)C[C@H]3[C@@H](C(=O)C[C@@]3(C)O)/C(C=O)=C\C[C@@H]12.
What is the InChIKey of (1R,3S,4R,7R,8E,11S,12R)-4-hydroxy-1,4-dimethyl-12-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradec-8-ene-8-carbaldehyde?
The InChIKey is TXEVVAPERSDMTN-NIBMOTIQSA-N. The full InChI is InChI=1S/C25H36O3/c1-16(2)7-6-8-17(3)19-11-12-24(4)13-21-23(22(27)14-25(21,5)28)18(15-26)9-10-20(19)24/h6-9,15,17,19-21,23,28H,10-14H2,1-5H3/b8-6-,18-9-/t17-,19+,20-,21-,23-,24+,25+/m0/s1.
What are the key properties of (1R,3S,4R,7R,8E,11S,12R)-4-hydroxy-1,4-dimethyl-12-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradec-8-ene-8-carbaldehyde?
(1R,3S,4R,7R,8E,11S,12R)-4-hydroxy-1,4-dimethyl-12-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradec-8-ene-8-carbaldehyde has a molecular weight of 384.56 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4R,7R,8E,11S,12R)-4-hydroxy-1,4-dimethyl-12-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradec-8-ene-8-carbaldehyde is sourced from PubChem (CID 10317884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).