(2R,3S,4S,4aS,8aR)-4-[2-(furan-3-yl)ethyl]-4-(hydroxymethyl)-3,8,8a-trimethyl-1,2,3,4a,5,6-hexahydronaphthalen-2-ol

C20H30O3 — CID 25195057

IUPAC(2R,3S,4S,4aS,8aR)-4-[2-(furan-3-yl)ethyl]-4-(hydroxymethyl)-3,8,8a-trimethyl-1,2,3,4a,5,6-hexahydronaphthalen-2-ol
SMILESCC1=CCC[C@@H]2[C@@](CO)(CCc3ccoc3)[C@H](C)[C@H](O)C[C@@]12C
InChIInChI=1S/C20H30O3/c1-14-5-4-6-18-19(14,3)11-17(22)15(2)20(18,13-21)9-7-16-8-10-23-12-16/h5,8,10,12,15,17-18,21-22H,4,6-7,9,11,13H2,1-3H3/t15-,17-,18+,19+,20-/m1/s1
InChIKeyDCLPBMPTOFSZFT-LFZDHENXSA-N
MW318.46 g/mol
LogP3.95
Rot. Bonds4

About (2R,3S,4S,4aS,8aR)-4-[2-(furan-3-yl)ethyl]-4-(hydroxymethyl)-3,8,8a-trimethyl-1,2,3,4a,5,6-hexahydronaphthalen-2-ol

(2R,3S,4S,4aS,8aR)-4-[2-(furan-3-yl)ethyl]-4-(hydroxymethyl)-3,8,8a-trimethyl-1,2,3,4a,5,6-hexahydronaphthalen-2-ol (PubChem CID 25195057) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (2R,3S,4S,4aS,8aR)-4-[2-(furan-3-yl)ethyl]-4-(hydroxymethyl)-3,8,8a-trimethyl-1,2,3,4a,5,6-hexahydronaphthalen-2-ol.

Molecular Properties

Compound Name(2R,3S,4S,4aS,8aR)-4-[2-(furan-3-yl)ethyl]-4-(hydroxymethyl)-3,8,8a-trimethyl-1,2,3,4a,5,6-hexahydronaphthalen-2-ol
PubChem CID25195057
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(2R,3S,4S,4aS,8aR)-4-[2-(furan-3-yl)ethyl]-4-(hydroxymethyl)-3,8,8a-trimethyl-1,2,3,4a,5,6-hexahydronaphthalen-2-ol
SMILESCC1=CCC[C@@H]2[C@@](CO)(CCc3ccoc3)[C@H](C)[C@H](O)C[C@@]12C
InChIInChI=1S/C20H30O3/c1-14-5-4-6-18-19(14,3)11-17(22)15(2)20(18,13-21)9-7-16-8-10-23-12-16/h5,8,10,12,15,17-18,21-22H,4,6-7,9,11,13H2,1-3H3/t15-,17-,18+,19+,20-/m1/s1
InChIKeyDCLPBMPTOFSZFT-LFZDHENXSA-N
XLogP3.95
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[2-[(1R,2R,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]furan
CID 132987739
(4aR,7R,8R)-8-[2-(furan-3-yl)ethyl]-8-(hydroxymethyl)-4,4a,7-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
CID 10734211
[3,4-diacetyloxy-1-[2-(furan-3-yl)ethyl]-2,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl acetate
CID 162844116
methyl (1R,2R,4aR,8aR)-1-[2-(furan-3-yl)ethyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-2-carboxylate
CID 14262650
7-[2-(furan-3-yl)ethyl]-9-hydroxy-7,8-dimethyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one
CID 14262616
[(4aS,5R,6S,8aR)-5-[2-(furan-3-yl)ethyl]-8a-(hydroxymethyl)-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol
CID 101289528
[(1R,2R,4aR)-1-[2-(furan-3-yl)ethyl]-2,4a,5-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]methyl acetate
CID 10832263
[1-[2-(furan-3-yl)ethyl]-2,4a,5-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]methyl acetate
CID 85282816
(4aS,5R,6R,8aS)-5-[2-(furan-3-yl)ethyl]-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1,8a-dicarbaldehyde
CID 162863594
5-[2-(furan-3-yl)ethyl]-4-hydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
CID 85300785
(1S,6R,7R,13R)-7-[2-(furan-3-yl)ethyl]-2,13-dimethyl-9-oxatricyclo[5.3.3.01,6]tridec-2-ene-4,10-dione
CID 11232710
3-[[8-[2-(furan-3-yl)ethyl]-4-(hydroxymethyl)-7,8-dimethyl-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methoxy]-3-oxopropanoic acid
CID 163009994

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,4aS,8aR)-4-[2-(furan-3-yl)ethyl]-4-(hydroxymethyl)-3,8,8a-trimethyl-1,2,3,4a,5,6-hexahydronaphthalen-2-ol?
The IUPAC name of (2R,3S,4S,4aS,8aR)-4-[2-(furan-3-yl)ethyl]-4-(hydroxymethyl)-3,8,8a-trimethyl-1,2,3,4a,5,6-hexahydronaphthalen-2-ol (CID 25195057) is (2R,3S,4S,4aS,8aR)-4-[2-(furan-3-yl)ethyl]-4-(hydroxymethyl)-3,8,8a-trimethyl-1,2,3,4a,5,6-hexahydronaphthalen-2-ol.
What is the SMILES notation for (2R,3S,4S,4aS,8aR)-4-[2-(furan-3-yl)ethyl]-4-(hydroxymethyl)-3,8,8a-trimethyl-1,2,3,4a,5,6-hexahydronaphthalen-2-ol?
The canonical SMILES for (2R,3S,4S,4aS,8aR)-4-[2-(furan-3-yl)ethyl]-4-(hydroxymethyl)-3,8,8a-trimethyl-1,2,3,4a,5,6-hexahydronaphthalen-2-ol is CC1=CCC[C@@H]2[C@@](CO)(CCc3ccoc3)[C@H](C)[C@H](O)C[C@@]12C.
What is the InChIKey of (2R,3S,4S,4aS,8aR)-4-[2-(furan-3-yl)ethyl]-4-(hydroxymethyl)-3,8,8a-trimethyl-1,2,3,4a,5,6-hexahydronaphthalen-2-ol?
The InChIKey is DCLPBMPTOFSZFT-LFZDHENXSA-N. The full InChI is InChI=1S/C20H30O3/c1-14-5-4-6-18-19(14,3)11-17(22)15(2)20(18,13-21)9-7-16-8-10-23-12-16/h5,8,10,12,15,17-18,21-22H,4,6-7,9,11,13H2,1-3H3/t15-,17-,18+,19+,20-/m1/s1.
What are the key properties of (2R,3S,4S,4aS,8aR)-4-[2-(furan-3-yl)ethyl]-4-(hydroxymethyl)-3,8,8a-trimethyl-1,2,3,4a,5,6-hexahydronaphthalen-2-ol?
(2R,3S,4S,4aS,8aR)-4-[2-(furan-3-yl)ethyl]-4-(hydroxymethyl)-3,8,8a-trimethyl-1,2,3,4a,5,6-hexahydronaphthalen-2-ol has a molecular weight of 318.46 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,4aS,8aR)-4-[2-(furan-3-yl)ethyl]-4-(hydroxymethyl)-3,8,8a-trimethyl-1,2,3,4a,5,6-hexahydronaphthalen-2-ol is sourced from PubChem (CID 25195057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).