(1R,4aS,6S,8R,8aS)-8-hydroxy-6,8a-dimethyl-5-methylidene-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde

C15H20O3 — CID 11536109

IUPAC(1R,4aS,6S,8R,8aS)-8-hydroxy-6,8a-dimethyl-5-methylidene-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde
SMILESC=C1[C@@H](C)C[C@@H](O)[C@]2(C)[C@@H](C=O)C(C=O)=CC[C@@H]12
InChIInChI=1S/C15H20O3/c1-9-6-14(18)15(3)12(10(9)2)5-4-11(7-16)13(15)8-17/h4,7-9,12-14,18H,2,5-6H2,1,3H3/t9-,12-,13-,14+,15-/m0/s1
InChIKeyAKSBEXNBIJAHCH-MKJLKUPLSA-N
MW248.32 g/mol
LogP1.91
Rot. Bonds2

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

(1R,4aS,6S,8R,8aS)-8-hydroxy-6,8a-dimethyl-5-methylidene-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde (PubChem CID 11536109) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (1R,4aS,6S,8R,8aS)-8-hydroxy-6,8a-dimethyl-5-methylidene-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde.

Molecular Properties

Compound Name(1R,4aS,6S,8R,8aS)-8-hydroxy-6,8a-dimethyl-5-methylidene-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde
PubChem CID11536109
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(1R,4aS,6S,8R,8aS)-8-hydroxy-6,8a-dimethyl-5-methylidene-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde
SMILESC=C1[C@@H](C)C[C@@H](O)[C@]2(C)[C@@H](C=O)C(C=O)=CC[C@@H]12
InChIInChI=1S/C15H20O3/c1-9-6-14(18)15(3)12(10(9)2)5-4-11(7-16)13(15)8-17/h4,7-9,12-14,18H,2,5-6H2,1,3H3/t9-,12-,13-,14+,15-/m0/s1
InChIKeyAKSBEXNBIJAHCH-MKJLKUPLSA-N
XLogP1.91
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 51.91
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'}

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Frequently Asked Questions

What is the IUPAC name of (1R,4aS,6S,8R,8aS)-8-hydroxy-6,8a-dimethyl-5-methylidene-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde?
The IUPAC name of (1R,4aS,6S,8R,8aS)-8-hydroxy-6,8a-dimethyl-5-methylidene-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde (CID 11536109) is (1R,4aS,6S,8R,8aS)-8-hydroxy-6,8a-dimethyl-5-methylidene-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde.
What is the SMILES notation for (1R,4aS,6S,8R,8aS)-8-hydroxy-6,8a-dimethyl-5-methylidene-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde?
The canonical SMILES for (1R,4aS,6S,8R,8aS)-8-hydroxy-6,8a-dimethyl-5-methylidene-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde is C=C1[C@@H](C)C[C@@H](O)[C@]2(C)[C@@H](C=O)C(C=O)=CC[C@@H]12.
What is the InChIKey of (1R,4aS,6S,8R,8aS)-8-hydroxy-6,8a-dimethyl-5-methylidene-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde?
The InChIKey is AKSBEXNBIJAHCH-MKJLKUPLSA-N. The full InChI is InChI=1S/C15H20O3/c1-9-6-14(18)15(3)12(10(9)2)5-4-11(7-16)13(15)8-17/h4,7-9,12-14,18H,2,5-6H2,1,3H3/t9-,12-,13-,14+,15-/m0/s1.
What are the key properties of (1R,4aS,6S,8R,8aS)-8-hydroxy-6,8a-dimethyl-5-methylidene-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde?
(1R,4aS,6S,8R,8aS)-8-hydroxy-6,8a-dimethyl-5-methylidene-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde has a molecular weight of 248.32 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,6S,8R,8aS)-8-hydroxy-6,8a-dimethyl-5-methylidene-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde is sourced from PubChem (CID 11536109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).