(1R,6R,7R,8aR)-6,7-dihydroxy-7-(3-hydroxyprop-1-en-2-yl)-1,8a-dimethyl-6,8-dihydro-1H-naphthalen-2-one

C15H20O4 — CID 132529205

IUPAC(1R,6R,7R,8aR)-6,7-dihydroxy-7-(3-hydroxyprop-1-en-2-yl)-1,8a-dimethyl-6,8-dihydro-1H-naphthalen-2-one
SMILESC=C(CO)[C@]1(O)C[C@@]2(C)C(=C[C@H]1O)C=CC(=O)[C@@H]2C
InChIInChI=1S/C15H20O4/c1-9(7-16)15(19)8-14(3)10(2)12(17)5-4-11(14)6-13(15)18/h4-6,10,13,16,18-19H,1,7-8H2,2-3H3/t10-,13+,14+,15+/m0/s1
InChIKeyAOISOBCVWQACQW-CJYSPXJISA-N
MW264.32 g/mol
LogP0.74
Rot. Bonds2

About (1R,6R,7R,8aR)-6,7-dihydroxy-7-(3-hydroxyprop-1-en-2-yl)-1,8a-dimethyl-6,8-dihydro-1H-naphthalen-2-one

(1R,6R,7R,8aR)-6,7-dihydroxy-7-(3-hydroxyprop-1-en-2-yl)-1,8a-dimethyl-6,8-dihydro-1H-naphthalen-2-one (PubChem CID 132529205) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (1R,6R,7R,8aR)-6,7-dihydroxy-7-(3-hydroxyprop-1-en-2-yl)-1,8a-dimethyl-6,8-dihydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name(1R,6R,7R,8aR)-6,7-dihydroxy-7-(3-hydroxyprop-1-en-2-yl)-1,8a-dimethyl-6,8-dihydro-1H-naphthalen-2-one
PubChem CID132529205
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(1R,6R,7R,8aR)-6,7-dihydroxy-7-(3-hydroxyprop-1-en-2-yl)-1,8a-dimethyl-6,8-dihydro-1H-naphthalen-2-one
SMILESC=C(CO)[C@]1(O)C[C@@]2(C)C(=C[C@H]1O)C=CC(=O)[C@@H]2C
InChIInChI=1S/C15H20O4/c1-9(7-16)15(19)8-14(3)10(2)12(17)5-4-11(14)6-13(15)18/h4-6,10,13,16,18-19H,1,7-8H2,2-3H3/t10-,13+,14+,15+/m0/s1
InChIKeyAOISOBCVWQACQW-CJYSPXJISA-N
XLogP0.74
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,6R,7R,8aR)-6,7-dihydroxy-7-(3-hydroxyprop-1-en-2-yl)-1,8a-dimethyl-6,8-dihydro-1H-naphthalen-2-one?
The IUPAC name of (1R,6R,7R,8aR)-6,7-dihydroxy-7-(3-hydroxyprop-1-en-2-yl)-1,8a-dimethyl-6,8-dihydro-1H-naphthalen-2-one (CID 132529205) is (1R,6R,7R,8aR)-6,7-dihydroxy-7-(3-hydroxyprop-1-en-2-yl)-1,8a-dimethyl-6,8-dihydro-1H-naphthalen-2-one.
What is the SMILES notation for (1R,6R,7R,8aR)-6,7-dihydroxy-7-(3-hydroxyprop-1-en-2-yl)-1,8a-dimethyl-6,8-dihydro-1H-naphthalen-2-one?
The canonical SMILES for (1R,6R,7R,8aR)-6,7-dihydroxy-7-(3-hydroxyprop-1-en-2-yl)-1,8a-dimethyl-6,8-dihydro-1H-naphthalen-2-one is C=C(CO)[C@]1(O)C[C@@]2(C)C(=C[C@H]1O)C=CC(=O)[C@@H]2C.
What is the InChIKey of (1R,6R,7R,8aR)-6,7-dihydroxy-7-(3-hydroxyprop-1-en-2-yl)-1,8a-dimethyl-6,8-dihydro-1H-naphthalen-2-one?
The InChIKey is AOISOBCVWQACQW-CJYSPXJISA-N. The full InChI is InChI=1S/C15H20O4/c1-9(7-16)15(19)8-14(3)10(2)12(17)5-4-11(14)6-13(15)18/h4-6,10,13,16,18-19H,1,7-8H2,2-3H3/t10-,13+,14+,15+/m0/s1.
What are the key properties of (1R,6R,7R,8aR)-6,7-dihydroxy-7-(3-hydroxyprop-1-en-2-yl)-1,8a-dimethyl-6,8-dihydro-1H-naphthalen-2-one?
(1R,6R,7R,8aR)-6,7-dihydroxy-7-(3-hydroxyprop-1-en-2-yl)-1,8a-dimethyl-6,8-dihydro-1H-naphthalen-2-one has a molecular weight of 264.32 g/mol, XLogP of 0.74, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R,7R,8aR)-6,7-dihydroxy-7-(3-hydroxyprop-1-en-2-yl)-1,8a-dimethyl-6,8-dihydro-1H-naphthalen-2-one is sourced from PubChem (CID 132529205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).