(1R,2S,6S,8aS)-1-hydroxy-6,8a-dimethyl-5-methylidene-3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2-dicarbaldehyde

C15H22O3 — CID 3001926

IUPAC(1R,2S,6S,8aS)-1-hydroxy-6,8a-dimethyl-5-methylidene-3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2-dicarbaldehyde
SMILESC=C1C2CC[C@H](C=O)[C@](O)(C=O)[C@@]2(C)CC[C@@H]1C
InChIInChI=1S/C15H22O3/c1-10-6-7-14(3)13(11(10)2)5-4-12(8-16)15(14,18)9-17/h8-10,12-13,18H,2,4-7H2,1,3H3/t10-,12+,13?,14-,15+/m0/s1
InChIKeyCJPOKXPNUYKFFE-FEODGECKSA-N
MW250.34 g/mol
LogP2.13
Rot. Bonds2

About (1R,2S,6S,8aS)-1-hydroxy-6,8a-dimethyl-5-methylidene-3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2-dicarbaldehyde

(1R,2S,6S,8aS)-1-hydroxy-6,8a-dimethyl-5-methylidene-3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2-dicarbaldehyde (PubChem CID 3001926) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (1R,2S,6S,8aS)-1-hydroxy-6,8a-dimethyl-5-methylidene-3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2-dicarbaldehyde.

Molecular Properties

Compound Name(1R,2S,6S,8aS)-1-hydroxy-6,8a-dimethyl-5-methylidene-3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2-dicarbaldehyde
PubChem CID3001926
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(1R,2S,6S,8aS)-1-hydroxy-6,8a-dimethyl-5-methylidene-3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2-dicarbaldehyde
SMILESC=C1C2CC[C@H](C=O)[C@](O)(C=O)[C@@]2(C)CC[C@@H]1C
InChIInChI=1S/C15H22O3/c1-10-6-7-14(3)13(11(10)2)5-4-12(8-16)15(14,18)9-17/h8-10,12-13,18H,2,4-7H2,1,3H3/t10-,12+,13?,14-,15+/m0/s1
InChIKeyCJPOKXPNUYKFFE-FEODGECKSA-N
XLogP2.13
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.13
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'}

Analyze (1R,2S,6S,8aS)-1-hydroxy-6,8a-dimethyl-5-methylidene-3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2-dicarbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,8aS)-1-hydroxy-6,8a-dimethyl-5-methylidene-3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2-dicarbaldehyde?
The IUPAC name of (1R,2S,6S,8aS)-1-hydroxy-6,8a-dimethyl-5-methylidene-3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2-dicarbaldehyde (CID 3001926) is (1R,2S,6S,8aS)-1-hydroxy-6,8a-dimethyl-5-methylidene-3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2-dicarbaldehyde.
What is the SMILES notation for (1R,2S,6S,8aS)-1-hydroxy-6,8a-dimethyl-5-methylidene-3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2-dicarbaldehyde?
The canonical SMILES for (1R,2S,6S,8aS)-1-hydroxy-6,8a-dimethyl-5-methylidene-3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2-dicarbaldehyde is C=C1C2CC[C@H](C=O)[C@](O)(C=O)[C@@]2(C)CC[C@@H]1C.
What is the InChIKey of (1R,2S,6S,8aS)-1-hydroxy-6,8a-dimethyl-5-methylidene-3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2-dicarbaldehyde?
The InChIKey is CJPOKXPNUYKFFE-FEODGECKSA-N. The full InChI is InChI=1S/C15H22O3/c1-10-6-7-14(3)13(11(10)2)5-4-12(8-16)15(14,18)9-17/h8-10,12-13,18H,2,4-7H2,1,3H3/t10-,12+,13?,14-,15+/m0/s1.
What are the key properties of (1R,2S,6S,8aS)-1-hydroxy-6,8a-dimethyl-5-methylidene-3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2-dicarbaldehyde?
(1R,2S,6S,8aS)-1-hydroxy-6,8a-dimethyl-5-methylidene-3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2-dicarbaldehyde has a molecular weight of 250.34 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,8aS)-1-hydroxy-6,8a-dimethyl-5-methylidene-3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2-dicarbaldehyde is sourced from PubChem (CID 3001926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).