(1S,6S,7S,8aR)-6,7-dihydroxy-1,8a-dimethyl-7-prop-1-en-2-yl-6,8-dihydro-1H-naphthalen-2-one

C15H20O3 — CID 132524526

IUPAC(1S,6S,7S,8aR)-6,7-dihydroxy-1,8a-dimethyl-7-prop-1-en-2-yl-6,8-dihydro-1H-naphthalen-2-one
SMILESC=C(C)[C@@]1(O)C[C@@]2(C)C(=C[C@@H]1O)C=CC(=O)[C@H]2C
InChIInChI=1S/C15H20O3/c1-9(2)15(18)8-14(4)10(3)12(16)6-5-11(14)7-13(15)17/h5-7,10,13,17-18H,1,8H2,2-4H3/t10-,13+,14-,15+/m1/s1
InChIKeyUGTYVYRNQRLCRY-KAOXEZKKSA-N
MW248.32 g/mol
LogP1.77
Rot. Bonds1

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

(1S,6S,7S,8aR)-6,7-dihydroxy-1,8a-dimethyl-7-prop-1-en-2-yl-6,8-dihydro-1H-naphthalen-2-one (PubChem CID 132524526) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (1S,6S,7S,8aR)-6,7-dihydroxy-1,8a-dimethyl-7-prop-1-en-2-yl-6,8-dihydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name(1S,6S,7S,8aR)-6,7-dihydroxy-1,8a-dimethyl-7-prop-1-en-2-yl-6,8-dihydro-1H-naphthalen-2-one
PubChem CID132524526
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(1S,6S,7S,8aR)-6,7-dihydroxy-1,8a-dimethyl-7-prop-1-en-2-yl-6,8-dihydro-1H-naphthalen-2-one
SMILESC=C(C)[C@@]1(O)C[C@@]2(C)C(=C[C@@H]1O)C=CC(=O)[C@H]2C
InChIInChI=1S/C15H20O3/c1-9(2)15(18)8-14(4)10(3)12(16)6-5-11(14)7-13(15)17/h5-7,10,13,17-18H,1,8H2,2-4H3/t10-,13+,14-,15+/m1/s1
InChIKeyUGTYVYRNQRLCRY-KAOXEZKKSA-N
XLogP1.77
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (1S,6S,7S,8aR)-6,7-dihydroxy-1,8a-dimethyl-7-prop-1-en-2-yl-6,8-dihydro-1H-naphthalen-2-one?
The IUPAC name of (1S,6S,7S,8aR)-6,7-dihydroxy-1,8a-dimethyl-7-prop-1-en-2-yl-6,8-dihydro-1H-naphthalen-2-one (CID 132524526) is (1S,6S,7S,8aR)-6,7-dihydroxy-1,8a-dimethyl-7-prop-1-en-2-yl-6,8-dihydro-1H-naphthalen-2-one.
What is the SMILES notation for (1S,6S,7S,8aR)-6,7-dihydroxy-1,8a-dimethyl-7-prop-1-en-2-yl-6,8-dihydro-1H-naphthalen-2-one?
The canonical SMILES for (1S,6S,7S,8aR)-6,7-dihydroxy-1,8a-dimethyl-7-prop-1-en-2-yl-6,8-dihydro-1H-naphthalen-2-one is C=C(C)[C@@]1(O)C[C@@]2(C)C(=C[C@@H]1O)C=CC(=O)[C@H]2C.
What is the InChIKey of (1S,6S,7S,8aR)-6,7-dihydroxy-1,8a-dimethyl-7-prop-1-en-2-yl-6,8-dihydro-1H-naphthalen-2-one?
The InChIKey is UGTYVYRNQRLCRY-KAOXEZKKSA-N. The full InChI is InChI=1S/C15H20O3/c1-9(2)15(18)8-14(4)10(3)12(16)6-5-11(14)7-13(15)17/h5-7,10,13,17-18H,1,8H2,2-4H3/t10-,13+,14-,15+/m1/s1.
What are the key properties of (1S,6S,7S,8aR)-6,7-dihydroxy-1,8a-dimethyl-7-prop-1-en-2-yl-6,8-dihydro-1H-naphthalen-2-one?
(1S,6S,7S,8aR)-6,7-dihydroxy-1,8a-dimethyl-7-prop-1-en-2-yl-6,8-dihydro-1H-naphthalen-2-one has a molecular weight of 248.32 g/mol, XLogP of 1.77, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,7S,8aR)-6,7-dihydroxy-1,8a-dimethyl-7-prop-1-en-2-yl-6,8-dihydro-1H-naphthalen-2-one is sourced from PubChem (CID 132524526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).