(1R,2E,7S,8R)-9-hydroxy-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-diene-4-carbaldehyde

C20H30O2 — CID 90658320

IUPAC(1R,2E,7S,8R)-9-hydroxy-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-diene-4-carbaldehyde
SMILESCC(C)C1=C2CC(O)[C@H](C)[C@@H]3CCC(C=O)/C3=C/[C@@]2(C)CC1
InChIInChI=1S/C20H30O2/c1-12(2)15-7-8-20(4)10-17-14(11-21)5-6-16(17)13(3)19(22)9-18(15)20/h10-14,16,19,22H,5-9H2,1-4H3/b17-10-/t13-,14?,16+,19?,20-/m1/s1
InChIKeyRXBOBOBBUFBTEQ-HTZGKGDFSA-N
MW302.46 g/mol
LogP4.29
Rot. Bonds2

About (1R,2E,7S,8R)-9-hydroxy-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-diene-4-carbaldehyde

(1R,2E,7S,8R)-9-hydroxy-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-diene-4-carbaldehyde (PubChem CID 90658320) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (1R,2E,7S,8R)-9-hydroxy-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-diene-4-carbaldehyde.

Molecular Properties

Compound Name(1R,2E,7S,8R)-9-hydroxy-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-diene-4-carbaldehyde
PubChem CID90658320
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(1R,2E,7S,8R)-9-hydroxy-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-diene-4-carbaldehyde
SMILESCC(C)C1=C2CC(O)[C@H](C)[C@@H]3CCC(C=O)/C3=C/[C@@]2(C)CC1
InChIInChI=1S/C20H30O2/c1-12(2)15-7-8-20(4)10-17-14(11-21)5-6-16(17)13(3)19(22)9-18(15)20/h10-14,16,19,22H,5-9H2,1-4H3/b17-10-/t13-,14?,16+,19?,20-/m1/s1
InChIKeyRXBOBOBBUFBTEQ-HTZGKGDFSA-N
XLogP4.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2E,7S,8R)-9-hydroxy-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-diene-4-carbaldehyde?
The IUPAC name of (1R,2E,7S,8R)-9-hydroxy-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-diene-4-carbaldehyde (CID 90658320) is (1R,2E,7S,8R)-9-hydroxy-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-diene-4-carbaldehyde.
What is the SMILES notation for (1R,2E,7S,8R)-9-hydroxy-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-diene-4-carbaldehyde?
The canonical SMILES for (1R,2E,7S,8R)-9-hydroxy-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-diene-4-carbaldehyde is CC(C)C1=C2CC(O)[C@H](C)[C@@H]3CCC(C=O)/C3=C/[C@@]2(C)CC1.
What is the InChIKey of (1R,2E,7S,8R)-9-hydroxy-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-diene-4-carbaldehyde?
The InChIKey is RXBOBOBBUFBTEQ-HTZGKGDFSA-N. The full InChI is InChI=1S/C20H30O2/c1-12(2)15-7-8-20(4)10-17-14(11-21)5-6-16(17)13(3)19(22)9-18(15)20/h10-14,16,19,22H,5-9H2,1-4H3/b17-10-/t13-,14?,16+,19?,20-/m1/s1.
What are the key properties of (1R,2E,7S,8R)-9-hydroxy-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-diene-4-carbaldehyde?
(1R,2E,7S,8R)-9-hydroxy-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-diene-4-carbaldehyde has a molecular weight of 302.46 g/mol, XLogP of 4.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2E,7S,8R)-9-hydroxy-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-diene-4-carbaldehyde is sourced from PubChem (CID 90658320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).