(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

C25H38O4 — CID 162655768

IUPAC(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
SMILESCC1=CC(=O)[C@H]2/C(C=O)=C\C[C@@H]3[C@](C)(CC[C@]3(O)[C@@H](C)CCCC(C)(C)O)C[C@H]12
InChIInChI=1S/C25H38O4/c1-16-13-20(27)22-18(15-26)8-9-21-24(5,14-19(16)22)11-12-25(21,29)17(2)7-6-10-23(3,4)28/h8,13,15,17,19,21-22,28-29H,6-7,9-12,14H2,1-5H3/b18-8-/t17-,19+,21+,22-,24+,25-/m0/s1
InChIKeyPQLLTQKWIQPVMI-ZSOFCWHRSA-N
MW402.58 g/mol
LogP4.39
Rot. Bonds6

About (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

(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 (PubChem CID 162655768) has the molecular formula C25H38O4 and a molecular weight of 402.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162655768
Molecular FormulaC25H38O4
Molecular Weight402.58 g/mol
Exact Mass402.28
IUPAC Name(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
SMILESCC1=CC(=O)[C@H]2/C(C=O)=C\C[C@@H]3[C@](C)(CC[C@]3(O)[C@@H](C)CCCC(C)(C)O)C[C@H]12
InChIInChI=1S/C25H38O4/c1-16-13-20(27)22-18(15-26)8-9-21-24(5,14-19(16)22)11-12-25(21,29)17(2)7-6-10-23(3,4)28/h8,13,15,17,19,21-22,28-29H,6-7,9-12,14H2,1-5H3/b18-8-/t17-,19+,21+,22-,24+,25-/m0/s1
InChIKeyPQLLTQKWIQPVMI-ZSOFCWHRSA-N
XLogP4.39
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.58
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=CC(=O)[C@H]2/C(C=O)=C\C[C@@H]3[C@](C)(CC[C@]3(O)[C@@H](C)CCCC(C)(C)O)C[C@H]12.
What is the InChIKey of (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?
The InChIKey is PQLLTQKWIQPVMI-ZSOFCWHRSA-N. The full InChI is InChI=1S/C25H38O4/c1-16-13-20(27)22-18(15-26)8-9-21-24(5,14-19(16)22)11-12-25(21,29)17(2)7-6-10-23(3,4)28/h8,13,15,17,19,21-22,28-29H,6-7,9-12,14H2,1-5H3/b18-8-/t17-,19+,21+,22-,24+,25-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 402.58 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162655768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).