(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

C20H30O4 — CID 163060071

IUPAC(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
SMILESC[C@H]1CC[C@@]2(C)[C@H](C[C@@H](O)[C@H](O)[C@@]23CO3)[C@@]1(C)CCc1ccoc1
InChIInChI=1S/C20H30O4/c1-13-4-8-19(3)16(10-15(21)17(22)20(19)12-24-20)18(13,2)7-5-14-6-9-23-11-14/h6,9,11,13,15-17,21-22H,4-5,7-8,10,12H2,1-3H3/t13-,15+,16+,17-,18-,19-,20-/m0/s1
InChIKeyDORFFLQTHPKFDY-DXFHCHAVSA-N
MW334.46 g/mol
LogP3.17
Rot. Bonds3

About (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

(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 (PubChem CID 163060071) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163060071
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(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
SMILESC[C@H]1CC[C@@]2(C)[C@H](C[C@@H](O)[C@H](O)[C@@]23CO3)[C@@]1(C)CCc1ccoc1
InChIInChI=1S/C20H30O4/c1-13-4-8-19(3)16(10-15(21)17(22)20(19)12-24-20)18(13,2)7-5-14-6-9-23-11-14/h6,9,11,13,15-17,21-22H,4-5,7-8,10,12H2,1-3H3/t13-,15+,16+,17-,18-,19-,20-/m0/s1
InChIKeyDORFFLQTHPKFDY-DXFHCHAVSA-N
XLogP3.17
TPSA66.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

[(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
(2S)-4-[2-[(1S,2R,4aS,5S,6R,7R,8aS)-6,7-dihydroxy-1,2,4a-trimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]ethyl]-2-hydroxy-2H-furan-5-one
CID 38352032
(2S)-3-[2-[(1R,2R,4aR,5R,6S,7S,8aR)-6,7-dihydroxy-1,2,4a-trimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]ethyl]-2-hydroxy-2H-furan-5-one
CID 124870895
(2S)-3-[2-[(1S,2R,4aR,5S,6R,7R,8aS)-6,7-dihydroxy-1,2,4a-trimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]ethyl]-2-hydroxy-2H-furan-5-one
CID 38352023
3-[2-[(1R,2R,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]furan
CID 132987739
(2R)-4-[2-[(1S,2S,4aS,5S,6R,7R,8aR)-6,7-dihydroxy-1,2,4a-trimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]ethyl]-2-methoxy-2H-furan-5-one
CID 38352067
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
5-[2-(furan-3-yl)ethyl]-4-hydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
CID 85300785
[(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
(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
methyl 3-acetyloxy-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
CID 14037446
(1R,4S,5S,8R,9S,10R,12R)-9-[2-(furan-3-yl)ethyl]-5-hydroxy-9,10,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-one
CID 162916213

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1CC[C@@]2(C)[C@H](C[C@@H](O)[C@H](O)[C@@]23CO3)[C@@]1(C)CCc1ccoc1.
What is the InChIKey of (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?
The InChIKey is DORFFLQTHPKFDY-DXFHCHAVSA-N. The full InChI is InChI=1S/C20H30O4/c1-13-4-8-19(3)16(10-15(21)17(22)20(19)12-24-20)18(13,2)7-5-14-6-9-23-11-14/h6,9,11,13,15-17,21-22H,4-5,7-8,10,12H2,1-3H3/t13-,15+,16+,17-,18-,19-,20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 334.46 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163060071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).