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

C22H36O5 — CID 131847420

IUPAC(1S,4aS,8aS)-4-[2-(5-ethoxy-3-hydroxyoxolan-3-yl)ethyl]-1-hydroxy-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
SMILESCCOC1CC(O)(CCC2=C(C)C(=O)[C@@H](O)[C@H]3C(C)(C)CCC[C@]23C)CO1
InChIInChI=1S/C22H36O5/c1-6-26-16-12-22(25,13-27-16)11-8-15-14(2)17(23)18(24)19-20(3,4)9-7-10-21(15,19)5/h16,18-19,24-25H,6-13H2,1-5H3/t16?,18-,19+,21-,22?/m1/s1
InChIKeyUYEGQRIXYLIQFR-GHEHZWTJSA-N
MW380.53 g/mol
LogP3.37
Rot. Bonds5

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

(1S,4aS,8aS)-4-[2-(5-ethoxy-3-hydroxyoxolan-3-yl)ethyl]-1-hydroxy-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one (PubChem CID 131847420) has the molecular formula C22H36O5 and a molecular weight of 380.53 g/mol. Its IUPAC name is (1S,4aS,8aS)-4-[2-(5-ethoxy-3-hydroxyoxolan-3-yl)ethyl]-1-hydroxy-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name(1S,4aS,8aS)-4-[2-(5-ethoxy-3-hydroxyoxolan-3-yl)ethyl]-1-hydroxy-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
PubChem CID131847420
Molecular FormulaC22H36O5
Molecular Weight380.53 g/mol
Exact Mass380.26
IUPAC Name(1S,4aS,8aS)-4-[2-(5-ethoxy-3-hydroxyoxolan-3-yl)ethyl]-1-hydroxy-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
SMILESCCOC1CC(O)(CCC2=C(C)C(=O)[C@@H](O)[C@H]3C(C)(C)CCC[C@]23C)CO1
InChIInChI=1S/C22H36O5/c1-6-26-16-12-22(25,13-27-16)11-8-15-14(2)17(23)18(24)19-20(3,4)9-7-10-21(15,19)5/h16,18-19,24-25H,6-13H2,1-5H3/t16?,18-,19+,21-,22?/m1/s1
InChIKeyUYEGQRIXYLIQFR-GHEHZWTJSA-N
XLogP3.37
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,4aS,8aS)-4-[2-(5-ethoxy-3-hydroxyoxolan-3-yl)ethyl]-1-hydroxy-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one?
The IUPAC name of (1S,4aS,8aS)-4-[2-(5-ethoxy-3-hydroxyoxolan-3-yl)ethyl]-1-hydroxy-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one (CID 131847420) is (1S,4aS,8aS)-4-[2-(5-ethoxy-3-hydroxyoxolan-3-yl)ethyl]-1-hydroxy-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one.
What is the SMILES notation for (1S,4aS,8aS)-4-[2-(5-ethoxy-3-hydroxyoxolan-3-yl)ethyl]-1-hydroxy-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one?
The canonical SMILES for (1S,4aS,8aS)-4-[2-(5-ethoxy-3-hydroxyoxolan-3-yl)ethyl]-1-hydroxy-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one is CCOC1CC(O)(CCC2=C(C)C(=O)[C@@H](O)[C@H]3C(C)(C)CCC[C@]23C)CO1.
What is the InChIKey of (1S,4aS,8aS)-4-[2-(5-ethoxy-3-hydroxyoxolan-3-yl)ethyl]-1-hydroxy-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one?
The InChIKey is UYEGQRIXYLIQFR-GHEHZWTJSA-N. The full InChI is InChI=1S/C22H36O5/c1-6-26-16-12-22(25,13-27-16)11-8-15-14(2)17(23)18(24)19-20(3,4)9-7-10-21(15,19)5/h16,18-19,24-25H,6-13H2,1-5H3/t16?,18-,19+,21-,22?/m1/s1.
What are the key properties of (1S,4aS,8aS)-4-[2-(5-ethoxy-3-hydroxyoxolan-3-yl)ethyl]-1-hydroxy-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one?
(1S,4aS,8aS)-4-[2-(5-ethoxy-3-hydroxyoxolan-3-yl)ethyl]-1-hydroxy-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one has a molecular weight of 380.53 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aS,8aS)-4-[2-(5-ethoxy-3-hydroxyoxolan-3-yl)ethyl]-1-hydroxy-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one is sourced from PubChem (CID 131847420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).