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

C15H24O2 — CID 58587153

IUPAC(2R,3R,4aR,5S,8aS)-2-hydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
SMILESC=C(C)[C@H]1C[C@@]2(C)[C@H](CCC[C@@H]2C)C(=O)[C@@H]1O
InChIInChI=1S/C15H24O2/c1-9(2)11-8-15(4)10(3)6-5-7-12(15)14(17)13(11)16/h10-13,16H,1,5-8H2,2-4H3/t10-,11+,12+,13+,15+/m0/s1
InChIKeyGNLGRODWPZFYCN-KMCWBVRRSA-N
MW236.35 g/mol
LogP2.95
Rot. Bonds1

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

(2R,3R,4aR,5S,8aS)-2-hydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one (PubChem CID 58587153) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (2R,3R,4aR,5S,8aS)-2-hydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one.

Molecular Properties

Compound Name(2R,3R,4aR,5S,8aS)-2-hydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
PubChem CID58587153
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(2R,3R,4aR,5S,8aS)-2-hydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
SMILESC=C(C)[C@H]1C[C@@]2(C)[C@H](CCC[C@@H]2C)C(=O)[C@@H]1O
InChIInChI=1S/C15H24O2/c1-9(2)11-8-15(4)10(3)6-5-7-12(15)14(17)13(11)16/h10-13,16H,1,5-8H2,2-4H3/t10-,11+,12+,13+,15+/m0/s1
InChIKeyGNLGRODWPZFYCN-KMCWBVRRSA-N
XLogP2.95
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (2R,3R,4aR,5S,8aS)-2-hydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one?
The IUPAC name of (2R,3R,4aR,5S,8aS)-2-hydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one (CID 58587153) is (2R,3R,4aR,5S,8aS)-2-hydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one.
What is the SMILES notation for (2R,3R,4aR,5S,8aS)-2-hydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one?
The canonical SMILES for (2R,3R,4aR,5S,8aS)-2-hydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one is C=C(C)[C@H]1C[C@@]2(C)[C@H](CCC[C@@H]2C)C(=O)[C@@H]1O.
What is the InChIKey of (2R,3R,4aR,5S,8aS)-2-hydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one?
The InChIKey is GNLGRODWPZFYCN-KMCWBVRRSA-N. The full InChI is InChI=1S/C15H24O2/c1-9(2)11-8-15(4)10(3)6-5-7-12(15)14(17)13(11)16/h10-13,16H,1,5-8H2,2-4H3/t10-,11+,12+,13+,15+/m0/s1.
What are the key properties of (2R,3R,4aR,5S,8aS)-2-hydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one?
(2R,3R,4aR,5S,8aS)-2-hydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one has a molecular weight of 236.35 g/mol, XLogP of 2.95, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4aR,5S,8aS)-2-hydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one is sourced from PubChem (CID 58587153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).