(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

C21H32O6 — CID 38352067

IUPAC(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
SMILESCO[C@H]1C=C(CC[C@]2(C)[C@H]3C[C@@H](O)[C@@H](O)[C@@]4(CO4)[C@@]3(C)CC[C@@H]2C)C(=O)O1
InChIInChI=1S/C21H32O6/c1-12-5-8-20(3)15(10-14(22)17(23)21(20)11-26-21)19(12,2)7-6-13-9-16(25-4)27-18(13)24/h9,12,14-17,22-23H,5-8,10-11H2,1-4H3/t12-,14+,15+,16+,17+,19-,20-,21-/m0/s1
InChIKeyKROHOSNFKQTZQO-BYDXEKDKSA-N
MW380.48 g/mol
LogP2.18
Rot. Bonds4

About (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

(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 (PubChem CID 38352067) has the molecular formula C21H32O6 and a molecular weight of 380.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID38352067
Molecular FormulaC21H32O6
Molecular Weight380.48 g/mol
Exact Mass380.22
IUPAC Name(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
SMILESCO[C@H]1C=C(CC[C@]2(C)[C@H]3C[C@@H](O)[C@@H](O)[C@@]4(CO4)[C@@]3(C)CC[C@@H]2C)C(=O)O1
InChIInChI=1S/C21H32O6/c1-12-5-8-20(3)15(10-14(22)17(23)21(20)11-26-21)19(12,2)7-6-13-9-16(25-4)27-18(13)24/h9,12,14-17,22-23H,5-8,10-11H2,1-4H3/t12-,14+,15+,16+,17+,19-,20-,21-/m0/s1
InChIKeyKROHOSNFKQTZQO-BYDXEKDKSA-N
XLogP2.18
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
(1S,8R,9R,10S,12S)-9-[2-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]ethyl]-9,10,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-4-en-3-one
CID 162912659
1-[2-(2-methoxy-5-oxo-2H-furan-4-yl)ethyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-2-carboxylic acid
CID 163072681
5-[2-(2-hydroxy-5-oxo-2H-furan-4-yl)ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
CID 23757213
methyl (4aR,5S,6R,8S,8aR)-8-hydroxy-5-[2-[(2R)-2-hydroxy-5-oxo-2H-furan-4-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
CID 162973818
(4aS,7R,8R,8aS)-8-[2-[(2S)-2-hydroxy-5-oxo-2H-furan-4-yl]ethyl]-7,8-dimethyl-4-[[(Z)-2-methylbut-2-enoyl]oxymethyl]-1,2,5,6,7,8a-hexahydronaphthalene-4a-carboxylic acid
CID 163190030
3-[2-[(1aR,2R,3aR,4S,5R,7aR,7bS)-2-hydroxy-4,5,7a,7b-tetramethyl-2,3,3a,5,6,7-hexahydro-1aH-naphtho[1,2-b]oxiren-4-yl]ethyl]-2H-furan-5-one
CID 162916074
(5R,6aR,7S,8S,10aR)-5-hydroxy-7-[2-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]ethyl]-7,8-dimethyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one
CID 95790231
[(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO[C@H]1C=C(CC[C@]2(C)[C@H]3C[C@@H](O)[C@@H](O)[C@@]4(CO4)[C@@]3(C)CC[C@@H]2C)C(=O)O1.
What is the InChIKey of (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?
The InChIKey is KROHOSNFKQTZQO-BYDXEKDKSA-N. The full InChI is InChI=1S/C21H32O6/c1-12-5-8-20(3)15(10-14(22)17(23)21(20)11-26-21)19(12,2)7-6-13-9-16(25-4)27-18(13)24/h9,12,14-17,22-23H,5-8,10-11H2,1-4H3/t12-,14+,15+,16+,17+,19-,20-,21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 380.48 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 38352067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).