(4aS,8aS)-3,4a,8,8-tetramethyl-4-[2-(oxolan-3-yl)ethyl]-5,6,7,8a-tetrahydro-1H-naphthalen-2-one

C20H32O2 — CID 162671195

IUPAC(4aS,8aS)-3,4a,8,8-tetramethyl-4-[2-(oxolan-3-yl)ethyl]-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
SMILESCC1=C(CCC2CCOC2)[C@@]2(C)CCCC(C)(C)[C@@H]2CC1=O
InChIInChI=1S/C20H32O2/c1-14-16(7-6-15-8-11-22-13-15)20(4)10-5-9-19(2,3)18(20)12-17(14)21/h15,18H,5-13H2,1-4H3/t15?,18-,20+/m0/s1
InChIKeyHSJSFCRCGGARIK-RUTXASTPSA-N
MW304.47 g/mol
LogP4.93
Rot. Bonds3

About (4aS,8aS)-3,4a,8,8-tetramethyl-4-[2-(oxolan-3-yl)ethyl]-5,6,7,8a-tetrahydro-1H-naphthalen-2-one

(4aS,8aS)-3,4a,8,8-tetramethyl-4-[2-(oxolan-3-yl)ethyl]-5,6,7,8a-tetrahydro-1H-naphthalen-2-one (PubChem CID 162671195) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (4aS,8aS)-3,4a,8,8-tetramethyl-4-[2-(oxolan-3-yl)ethyl]-5,6,7,8a-tetrahydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name(4aS,8aS)-3,4a,8,8-tetramethyl-4-[2-(oxolan-3-yl)ethyl]-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
PubChem CID162671195
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(4aS,8aS)-3,4a,8,8-tetramethyl-4-[2-(oxolan-3-yl)ethyl]-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
SMILESCC1=C(CCC2CCOC2)[C@@]2(C)CCCC(C)(C)[C@@H]2CC1=O
InChIInChI=1S/C20H32O2/c1-14-16(7-6-15-8-11-22-13-15)20(4)10-5-9-19(2,3)18(20)12-17(14)21/h15,18H,5-13H2,1-4H3/t15?,18-,20+/m0/s1
InChIKeyHSJSFCRCGGARIK-RUTXASTPSA-N
XLogP4.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-3,4a,8,8-tetramethyl-4-[2-(oxolan-3-yl)ethyl]-5,6,7,8a-tetrahydro-1H-naphthalen-2-one?
The IUPAC name of (4aS,8aS)-3,4a,8,8-tetramethyl-4-[2-(oxolan-3-yl)ethyl]-5,6,7,8a-tetrahydro-1H-naphthalen-2-one (CID 162671195) is (4aS,8aS)-3,4a,8,8-tetramethyl-4-[2-(oxolan-3-yl)ethyl]-5,6,7,8a-tetrahydro-1H-naphthalen-2-one.
What is the SMILES notation for (4aS,8aS)-3,4a,8,8-tetramethyl-4-[2-(oxolan-3-yl)ethyl]-5,6,7,8a-tetrahydro-1H-naphthalen-2-one?
The canonical SMILES for (4aS,8aS)-3,4a,8,8-tetramethyl-4-[2-(oxolan-3-yl)ethyl]-5,6,7,8a-tetrahydro-1H-naphthalen-2-one is CC1=C(CCC2CCOC2)[C@@]2(C)CCCC(C)(C)[C@@H]2CC1=O.
What is the InChIKey of (4aS,8aS)-3,4a,8,8-tetramethyl-4-[2-(oxolan-3-yl)ethyl]-5,6,7,8a-tetrahydro-1H-naphthalen-2-one?
The InChIKey is HSJSFCRCGGARIK-RUTXASTPSA-N. The full InChI is InChI=1S/C20H32O2/c1-14-16(7-6-15-8-11-22-13-15)20(4)10-5-9-19(2,3)18(20)12-17(14)21/h15,18H,5-13H2,1-4H3/t15?,18-,20+/m0/s1.
What are the key properties of (4aS,8aS)-3,4a,8,8-tetramethyl-4-[2-(oxolan-3-yl)ethyl]-5,6,7,8a-tetrahydro-1H-naphthalen-2-one?
(4aS,8aS)-3,4a,8,8-tetramethyl-4-[2-(oxolan-3-yl)ethyl]-5,6,7,8a-tetrahydro-1H-naphthalen-2-one has a molecular weight of 304.47 g/mol, XLogP of 4.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-3,4a,8,8-tetramethyl-4-[2-(oxolan-3-yl)ethyl]-5,6,7,8a-tetrahydro-1H-naphthalen-2-one is sourced from PubChem (CID 162671195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).