(1R,2R,3S,8aS)-1-[2-(furan-3-yl)ethyl]-2,5,5,8a-tetramethyl-3,6,7,8-tetrahydro-2H-naphthalene-1,3-diol

C20H30O3 — CID 163070912

IUPAC(1R,2R,3S,8aS)-1-[2-(furan-3-yl)ethyl]-2,5,5,8a-tetramethyl-3,6,7,8-tetrahydro-2H-naphthalene-1,3-diol
SMILESC[C@@H]1[C@@H](O)C=C2C(C)(C)CCC[C@]2(C)[C@@]1(O)CCc1ccoc1
InChIInChI=1S/C20H30O3/c1-14-16(21)12-17-18(2,3)8-5-9-19(17,4)20(14,22)10-6-15-7-11-23-13-15/h7,11-14,16,21-22H,5-6,8-10H2,1-4H3/t14-,16+,19+,20-/m1/s1
InChIKeyIYDSYBHLYZRQJL-MWHZBGGUSA-N
MW318.46 g/mol
LogP4.10
Rot. Bonds3

About (1R,2R,3S,8aS)-1-[2-(furan-3-yl)ethyl]-2,5,5,8a-tetramethyl-3,6,7,8-tetrahydro-2H-naphthalene-1,3-diol

(1R,2R,3S,8aS)-1-[2-(furan-3-yl)ethyl]-2,5,5,8a-tetramethyl-3,6,7,8-tetrahydro-2H-naphthalene-1,3-diol (PubChem CID 163070912) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (1R,2R,3S,8aS)-1-[2-(furan-3-yl)ethyl]-2,5,5,8a-tetramethyl-3,6,7,8-tetrahydro-2H-naphthalene-1,3-diol.

Molecular Properties

Compound Name(1R,2R,3S,8aS)-1-[2-(furan-3-yl)ethyl]-2,5,5,8a-tetramethyl-3,6,7,8-tetrahydro-2H-naphthalene-1,3-diol
PubChem CID163070912
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(1R,2R,3S,8aS)-1-[2-(furan-3-yl)ethyl]-2,5,5,8a-tetramethyl-3,6,7,8-tetrahydro-2H-naphthalene-1,3-diol
SMILESC[C@@H]1[C@@H](O)C=C2C(C)(C)CCC[C@]2(C)[C@@]1(O)CCc1ccoc1
InChIInChI=1S/C20H30O3/c1-14-16(21)12-17-18(2,3)8-5-9-19(17,4)20(14,22)10-6-15-7-11-23-13-15/h7,11-14,16,21-22H,5-6,8-10H2,1-4H3/t14-,16+,19+,20-/m1/s1
InChIKeyIYDSYBHLYZRQJL-MWHZBGGUSA-N
XLogP4.10
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.10
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

(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
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
(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
(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
[(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
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
(1'S,2R,3'R,4R,4'S,4'aR,8'aS)-4'-[2-(furan-3-yl)ethyl]-2,3',4',8'a-tetramethylspiro[1,3-dioxolane-4,8'-2,3,4a,5,6,7-hexahydro-1H-naphthalene]-1',2-diol
CID 168679656
(2R,3S,4S,4aS,7S,8S,8aR)-8-[2-(furan-3-yl)ethyl]-4a,7,8-trimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-2,3-diol
CID 163060071
5-[2-(furan-3-yl)ethyl]-4-hydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
CID 85300785
methyl (3R,4aS,5R,6R,8aR)-5-[2-(furan-3-yl)ethyl]-3-hydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
CID 14807572
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

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,8aS)-1-[2-(furan-3-yl)ethyl]-2,5,5,8a-tetramethyl-3,6,7,8-tetrahydro-2H-naphthalene-1,3-diol?
The IUPAC name of (1R,2R,3S,8aS)-1-[2-(furan-3-yl)ethyl]-2,5,5,8a-tetramethyl-3,6,7,8-tetrahydro-2H-naphthalene-1,3-diol (CID 163070912) is (1R,2R,3S,8aS)-1-[2-(furan-3-yl)ethyl]-2,5,5,8a-tetramethyl-3,6,7,8-tetrahydro-2H-naphthalene-1,3-diol.
What is the SMILES notation for (1R,2R,3S,8aS)-1-[2-(furan-3-yl)ethyl]-2,5,5,8a-tetramethyl-3,6,7,8-tetrahydro-2H-naphthalene-1,3-diol?
The canonical SMILES for (1R,2R,3S,8aS)-1-[2-(furan-3-yl)ethyl]-2,5,5,8a-tetramethyl-3,6,7,8-tetrahydro-2H-naphthalene-1,3-diol is C[C@@H]1[C@@H](O)C=C2C(C)(C)CCC[C@]2(C)[C@@]1(O)CCc1ccoc1.
What is the InChIKey of (1R,2R,3S,8aS)-1-[2-(furan-3-yl)ethyl]-2,5,5,8a-tetramethyl-3,6,7,8-tetrahydro-2H-naphthalene-1,3-diol?
The InChIKey is IYDSYBHLYZRQJL-MWHZBGGUSA-N. The full InChI is InChI=1S/C20H30O3/c1-14-16(21)12-17-18(2,3)8-5-9-19(17,4)20(14,22)10-6-15-7-11-23-13-15/h7,11-14,16,21-22H,5-6,8-10H2,1-4H3/t14-,16+,19+,20-/m1/s1.
What are the key properties of (1R,2R,3S,8aS)-1-[2-(furan-3-yl)ethyl]-2,5,5,8a-tetramethyl-3,6,7,8-tetrahydro-2H-naphthalene-1,3-diol?
(1R,2R,3S,8aS)-1-[2-(furan-3-yl)ethyl]-2,5,5,8a-tetramethyl-3,6,7,8-tetrahydro-2H-naphthalene-1,3-diol has a molecular weight of 318.46 g/mol, XLogP of 4.10, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,8aS)-1-[2-(furan-3-yl)ethyl]-2,5,5,8a-tetramethyl-3,6,7,8-tetrahydro-2H-naphthalene-1,3-diol is sourced from PubChem (CID 163070912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).