(3S,4aR,5R,6R,7R,8R)-6,7,8-trihydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one

C15H22O4 — CID 122187758

IUPAC(3S,4aR,5R,6R,7R,8R)-6,7,8-trihydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESC=C(C)[C@@H]1C[C@@]2(C)C(=CC1=O)[C@@H](O)[C@H](O)[C@H](O)[C@@H]2C
InChIInChI=1S/C15H22O4/c1-7(2)9-6-15(4)8(3)12(17)14(19)13(18)10(15)5-11(9)16/h5,8-9,12-14,17-19H,1,6H2,2-4H3/t8-,9-,12+,13+,14+,15+/m0/s1
InChIKeyUUTDDCCHVKTGBI-DNGGIMRHSA-N
MW266.34 g/mol
LogP0.82
Rot. Bonds1

About (3S,4aR,5R,6R,7R,8R)-6,7,8-trihydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one

(3S,4aR,5R,6R,7R,8R)-6,7,8-trihydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one (PubChem CID 122187758) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (3S,4aR,5R,6R,7R,8R)-6,7,8-trihydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name(3S,4aR,5R,6R,7R,8R)-6,7,8-trihydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
PubChem CID122187758
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(3S,4aR,5R,6R,7R,8R)-6,7,8-trihydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESC=C(C)[C@@H]1C[C@@]2(C)C(=CC1=O)[C@@H](O)[C@H](O)[C@H](O)[C@@H]2C
InChIInChI=1S/C15H22O4/c1-7(2)9-6-15(4)8(3)12(17)14(19)13(18)10(15)5-11(9)16/h5,8-9,12-14,17-19H,1,6H2,2-4H3/t8-,9-,12+,13+,14+,15+/m0/s1
InChIKeyUUTDDCCHVKTGBI-DNGGIMRHSA-N
XLogP0.82
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,4aR,5R,6R,7R,8R)-6,7,8-trihydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4aR,5R,6R,7R,8R)-6,7,8-trihydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The IUPAC name of (3S,4aR,5R,6R,7R,8R)-6,7,8-trihydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one (CID 122187758) is (3S,4aR,5R,6R,7R,8R)-6,7,8-trihydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one.
What is the SMILES notation for (3S,4aR,5R,6R,7R,8R)-6,7,8-trihydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The canonical SMILES for (3S,4aR,5R,6R,7R,8R)-6,7,8-trihydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one is C=C(C)[C@@H]1C[C@@]2(C)C(=CC1=O)[C@@H](O)[C@H](O)[C@H](O)[C@@H]2C.
What is the InChIKey of (3S,4aR,5R,6R,7R,8R)-6,7,8-trihydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The InChIKey is UUTDDCCHVKTGBI-DNGGIMRHSA-N. The full InChI is InChI=1S/C15H22O4/c1-7(2)9-6-15(4)8(3)12(17)14(19)13(18)10(15)5-11(9)16/h5,8-9,12-14,17-19H,1,6H2,2-4H3/t8-,9-,12+,13+,14+,15+/m0/s1.
What are the key properties of (3S,4aR,5R,6R,7R,8R)-6,7,8-trihydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
(3S,4aR,5R,6R,7R,8R)-6,7,8-trihydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one has a molecular weight of 266.34 g/mol, XLogP of 0.82, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aR,5R,6R,7R,8R)-6,7,8-trihydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one is sourced from PubChem (CID 122187758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).