[(1S,3S,4S,4aS,8aS)-4-[2-(furan-3-yl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate

C22H34O4 — CID 20598207

IUPAC[(1S,3S,4S,4aS,8aS)-4-[2-(furan-3-yl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H](C)[C@@](O)(CCc2ccoc2)[C@@]2(C)CCCC(C)(C)[C@H]12
InChIInChI=1S/C22H34O4/c1-15-13-18(26-16(2)23)19-20(3,4)9-6-10-21(19,5)22(15,24)11-7-17-8-12-25-14-17/h8,12,14-15,18-19,24H,6-7,9-11,13H2,1-5H3/t15-,18-,19-,21-,22-/m0/s1
InChIKeyQKHCQFQIJKXMOE-GXGSBUKKSA-N
MW362.51 g/mol
LogP4.75
Rot. Bonds4

About [(1S,3S,4S,4aS,8aS)-4-[2-(furan-3-yl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate

[(1S,3S,4S,4aS,8aS)-4-[2-(furan-3-yl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate (PubChem CID 20598207) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is [(1S,3S,4S,4aS,8aS)-4-[2-(furan-3-yl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate.

Molecular Properties

Compound Name[(1S,3S,4S,4aS,8aS)-4-[2-(furan-3-yl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
PubChem CID20598207
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name[(1S,3S,4S,4aS,8aS)-4-[2-(furan-3-yl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H](C)[C@@](O)(CCc2ccoc2)[C@@]2(C)CCCC(C)(C)[C@H]12
InChIInChI=1S/C22H34O4/c1-15-13-18(26-16(2)23)19-20(3,4)9-6-10-21(19,5)22(15,24)11-7-17-8-12-25-14-17/h8,12,14-15,18-19,24H,6-7,9-11,13H2,1-5H3/t15-,18-,19-,21-,22-/m0/s1
InChIKeyQKHCQFQIJKXMOE-GXGSBUKKSA-N
XLogP4.75
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1S,3S,4S,4aS,8aS)-4-[2-(furan-3-yl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate with MolForge

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Related Compounds

(1S,4aS,5S,6S,8S,8aS)-5-[2-(furan-3-yl)ethyl]-5,8-dihydroxy-1,4a,6-trimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 98570949
[(1R,4R,4aS,8aS)-4-hydroxy-3,4a,8,8-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
CID 59101580
[4-hydroxy-4-[2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl]-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
CID 162868301
[(1S,3S,4S,4aR,8aR)-4-hydroxy-4-[2-[(2R)-2-hydroxy-5-oxo-2H-furan-3-yl]ethyl]-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
CID 162868303
methyl (1S,4aS,5R,6R,8R,8aR)-1-benzyl-5-[2-(furan-3-yl)ethyl]-5,8-dihydroxy-4a,6-dimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 24848696
(1S,4S,8R,9R,10S,12R)-9-[2-(furan-3-yl)ethyl]-9-hydroxy-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-one
CID 162845938
(1S,4S,8R,9S,10S,12S)-9-[2-(furan-3-yl)ethyl]-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-9-ol
CID 162915590
[(2R,3R,4R,4aR,7R,8S,8aR)-8-[2-(furan-3-yl)ethyl]-3,4-dihydroxy-4,4a,7,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-2-yl] acetate
CID 162871015
(3S,4R,4aS)-4-[2-(furan-3-yl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyl-1,3,5,6,7,8a-hexahydronaphthalen-2-one
CID 24867649
4-[2-(furan-3-yl)ethyl]-4-hydroxy-2,3,4a,8,8-pentamethyl-2,3,5,6,7,8a-hexahydronaphthalen-1-one
CID 162873664
1-[3-[2-(furan-3-yl)ethyl]-3-hydroxy-3a,7,7-trimethyl-4,5,6,7a-tetrahydro-1H-2-benzofuran-1-yl]propan-1-one
CID 163060591
[(1R,3R,4R,4aS,8S,8aS)-8-cyclopentyl-4-hydroxy-3,4a,8-trimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
CID 162833744

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,4S,4aS,8aS)-4-[2-(furan-3-yl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate?
The IUPAC name of [(1S,3S,4S,4aS,8aS)-4-[2-(furan-3-yl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate (CID 20598207) is [(1S,3S,4S,4aS,8aS)-4-[2-(furan-3-yl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate.
What is the SMILES notation for [(1S,3S,4S,4aS,8aS)-4-[2-(furan-3-yl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate?
The canonical SMILES for [(1S,3S,4S,4aS,8aS)-4-[2-(furan-3-yl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate is CC(=O)O[C@H]1C[C@H](C)[C@@](O)(CCc2ccoc2)[C@@]2(C)CCCC(C)(C)[C@H]12.
What is the InChIKey of [(1S,3S,4S,4aS,8aS)-4-[2-(furan-3-yl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate?
The InChIKey is QKHCQFQIJKXMOE-GXGSBUKKSA-N. The full InChI is InChI=1S/C22H34O4/c1-15-13-18(26-16(2)23)19-20(3,4)9-6-10-21(19,5)22(15,24)11-7-17-8-12-25-14-17/h8,12,14-15,18-19,24H,6-7,9-11,13H2,1-5H3/t15-,18-,19-,21-,22-/m0/s1.
What are the key properties of [(1S,3S,4S,4aS,8aS)-4-[2-(furan-3-yl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate?
[(1S,3S,4S,4aS,8aS)-4-[2-(furan-3-yl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate has a molecular weight of 362.51 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,4S,4aS,8aS)-4-[2-(furan-3-yl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate is sourced from PubChem (CID 20598207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).