(1S,4aS,7R,8aR)-4a-(hydroxymethyl)-1-methyl-7-prop-1-en-2-yl-1,5,6,7,8,8a-hexahydronaphthalen-2-one

C15H22O2 — CID 10879065

IUPAC(1S,4aS,7R,8aR)-4a-(hydroxymethyl)-1-methyl-7-prop-1-en-2-yl-1,5,6,7,8,8a-hexahydronaphthalen-2-one
SMILESC=C(C)[C@@H]1CC[C@]2(CO)C=CC(=O)[C@@H](C)[C@H]2C1
InChIInChI=1S/C15H22O2/c1-10(2)12-4-6-15(9-16)7-5-14(17)11(3)13(15)8-12/h5,7,11-13,16H,1,4,6,8-9H2,2-3H3/t11-,12+,13+,15+/m0/s1
InChIKeyYTUPFINPNGTNSF-KYEXWDHISA-N
MW234.34 g/mol
LogP2.73
Rot. Bonds2

About (1S,4aS,7R,8aR)-4a-(hydroxymethyl)-1-methyl-7-prop-1-en-2-yl-1,5,6,7,8,8a-hexahydronaphthalen-2-one

(1S,4aS,7R,8aR)-4a-(hydroxymethyl)-1-methyl-7-prop-1-en-2-yl-1,5,6,7,8,8a-hexahydronaphthalen-2-one (PubChem CID 10879065) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (1S,4aS,7R,8aR)-4a-(hydroxymethyl)-1-methyl-7-prop-1-en-2-yl-1,5,6,7,8,8a-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name(1S,4aS,7R,8aR)-4a-(hydroxymethyl)-1-methyl-7-prop-1-en-2-yl-1,5,6,7,8,8a-hexahydronaphthalen-2-one
PubChem CID10879065
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(1S,4aS,7R,8aR)-4a-(hydroxymethyl)-1-methyl-7-prop-1-en-2-yl-1,5,6,7,8,8a-hexahydronaphthalen-2-one
SMILESC=C(C)[C@@H]1CC[C@]2(CO)C=CC(=O)[C@@H](C)[C@H]2C1
InChIInChI=1S/C15H22O2/c1-10(2)12-4-6-15(9-16)7-5-14(17)11(3)13(15)8-12/h5,7,11-13,16H,1,4,6,8-9H2,2-3H3/t11-,12+,13+,15+/m0/s1
InChIKeyYTUPFINPNGTNSF-KYEXWDHISA-N
XLogP2.73
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 52.73
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 (1S,4aS,7R,8aR)-4a-(hydroxymethyl)-1-methyl-7-prop-1-en-2-yl-1,5,6,7,8,8a-hexahydronaphthalen-2-one?
The IUPAC name of (1S,4aS,7R,8aR)-4a-(hydroxymethyl)-1-methyl-7-prop-1-en-2-yl-1,5,6,7,8,8a-hexahydronaphthalen-2-one (CID 10879065) is (1S,4aS,7R,8aR)-4a-(hydroxymethyl)-1-methyl-7-prop-1-en-2-yl-1,5,6,7,8,8a-hexahydronaphthalen-2-one.
What is the SMILES notation for (1S,4aS,7R,8aR)-4a-(hydroxymethyl)-1-methyl-7-prop-1-en-2-yl-1,5,6,7,8,8a-hexahydronaphthalen-2-one?
The canonical SMILES for (1S,4aS,7R,8aR)-4a-(hydroxymethyl)-1-methyl-7-prop-1-en-2-yl-1,5,6,7,8,8a-hexahydronaphthalen-2-one is C=C(C)[C@@H]1CC[C@]2(CO)C=CC(=O)[C@@H](C)[C@H]2C1.
What is the InChIKey of (1S,4aS,7R,8aR)-4a-(hydroxymethyl)-1-methyl-7-prop-1-en-2-yl-1,5,6,7,8,8a-hexahydronaphthalen-2-one?
The InChIKey is YTUPFINPNGTNSF-KYEXWDHISA-N. The full InChI is InChI=1S/C15H22O2/c1-10(2)12-4-6-15(9-16)7-5-14(17)11(3)13(15)8-12/h5,7,11-13,16H,1,4,6,8-9H2,2-3H3/t11-,12+,13+,15+/m0/s1.
What are the key properties of (1S,4aS,7R,8aR)-4a-(hydroxymethyl)-1-methyl-7-prop-1-en-2-yl-1,5,6,7,8,8a-hexahydronaphthalen-2-one?
(1S,4aS,7R,8aR)-4a-(hydroxymethyl)-1-methyl-7-prop-1-en-2-yl-1,5,6,7,8,8a-hexahydronaphthalen-2-one has a molecular weight of 234.34 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aS,7R,8aR)-4a-(hydroxymethyl)-1-methyl-7-prop-1-en-2-yl-1,5,6,7,8,8a-hexahydronaphthalen-2-one is sourced from PubChem (CID 10879065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).