(1R,3S,7S,9aR)-1,3-dihydroxy-7,9a-dimethyl-1,2,3,7,8,9-hexahydrobenzo[7]annulene-6-carbaldehyde

C14H20O3 — CID 170990774

IUPAC(1R,3S,7S,9aR)-1,3-dihydroxy-7,9a-dimethyl-1,2,3,7,8,9-hexahydrobenzo[7]annulene-6-carbaldehyde
SMILESC[C@H]1CC[C@]2(C)C(=C[C@@H](O)C[C@H]2O)C=C1C=O
InChIInChI=1S/C14H20O3/c1-9-3-4-14(2)11(5-10(9)8-15)6-12(16)7-13(14)17/h5-6,8-9,12-13,16-17H,3-4,7H2,1-2H3/t9-,12+,13+,14+/m0/s1
InChIKeyFYXJLOUJPYEVAL-KQURDKLPSA-N
MW236.31 g/mol
LogP1.60
Rot. Bonds1

About (1R,3S,7S,9aR)-1,3-dihydroxy-7,9a-dimethyl-1,2,3,7,8,9-hexahydrobenzo[7]annulene-6-carbaldehyde

(1R,3S,7S,9aR)-1,3-dihydroxy-7,9a-dimethyl-1,2,3,7,8,9-hexahydrobenzo[7]annulene-6-carbaldehyde (PubChem CID 170990774) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (1R,3S,7S,9aR)-1,3-dihydroxy-7,9a-dimethyl-1,2,3,7,8,9-hexahydrobenzo[7]annulene-6-carbaldehyde.

Molecular Properties

Compound Name(1R,3S,7S,9aR)-1,3-dihydroxy-7,9a-dimethyl-1,2,3,7,8,9-hexahydrobenzo[7]annulene-6-carbaldehyde
PubChem CID170990774
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(1R,3S,7S,9aR)-1,3-dihydroxy-7,9a-dimethyl-1,2,3,7,8,9-hexahydrobenzo[7]annulene-6-carbaldehyde
SMILESC[C@H]1CC[C@]2(C)C(=C[C@@H](O)C[C@H]2O)C=C1C=O
InChIInChI=1S/C14H20O3/c1-9-3-4-14(2)11(5-10(9)8-15)6-12(16)7-13(14)17/h5-6,8-9,12-13,16-17H,3-4,7H2,1-2H3/t9-,12+,13+,14+/m0/s1
InChIKeyFYXJLOUJPYEVAL-KQURDKLPSA-N
XLogP1.60
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,7S,9aR)-1,3-dihydroxy-7,9a-dimethyl-1,2,3,7,8,9-hexahydrobenzo[7]annulene-6-carbaldehyde?
The IUPAC name of (1R,3S,7S,9aR)-1,3-dihydroxy-7,9a-dimethyl-1,2,3,7,8,9-hexahydrobenzo[7]annulene-6-carbaldehyde (CID 170990774) is (1R,3S,7S,9aR)-1,3-dihydroxy-7,9a-dimethyl-1,2,3,7,8,9-hexahydrobenzo[7]annulene-6-carbaldehyde.
What is the SMILES notation for (1R,3S,7S,9aR)-1,3-dihydroxy-7,9a-dimethyl-1,2,3,7,8,9-hexahydrobenzo[7]annulene-6-carbaldehyde?
The canonical SMILES for (1R,3S,7S,9aR)-1,3-dihydroxy-7,9a-dimethyl-1,2,3,7,8,9-hexahydrobenzo[7]annulene-6-carbaldehyde is C[C@H]1CC[C@]2(C)C(=C[C@@H](O)C[C@H]2O)C=C1C=O.
What is the InChIKey of (1R,3S,7S,9aR)-1,3-dihydroxy-7,9a-dimethyl-1,2,3,7,8,9-hexahydrobenzo[7]annulene-6-carbaldehyde?
The InChIKey is FYXJLOUJPYEVAL-KQURDKLPSA-N. The full InChI is InChI=1S/C14H20O3/c1-9-3-4-14(2)11(5-10(9)8-15)6-12(16)7-13(14)17/h5-6,8-9,12-13,16-17H,3-4,7H2,1-2H3/t9-,12+,13+,14+/m0/s1.
What are the key properties of (1R,3S,7S,9aR)-1,3-dihydroxy-7,9a-dimethyl-1,2,3,7,8,9-hexahydrobenzo[7]annulene-6-carbaldehyde?
(1R,3S,7S,9aR)-1,3-dihydroxy-7,9a-dimethyl-1,2,3,7,8,9-hexahydrobenzo[7]annulene-6-carbaldehyde has a molecular weight of 236.31 g/mol, XLogP of 1.60, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,7S,9aR)-1,3-dihydroxy-7,9a-dimethyl-1,2,3,7,8,9-hexahydrobenzo[7]annulene-6-carbaldehyde is sourced from PubChem (CID 170990774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).