[(1R,3S,4R,4aS,5S,7S,8R,8aR)-8-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-3,5-dihydroxy-4a,7,8-trimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl] acetate

C22H32O7 — CID 162965851

IUPAC[(1R,3S,4R,4aS,5S,7S,8R,8aR)-8-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-3,5-dihydroxy-4a,7,8-trimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H](O)[C@]2(CO2)[C@@]2(C)[C@H]1[C@](C)(C[C@H](O)c1ccoc1)[C@@H](C)C[C@@H]2O
InChIInChI=1S/C22H32O7/c1-12-7-17(25)21(4)19(20(12,3)9-15(24)14-5-6-27-10-14)16(29-13(2)23)8-18(26)22(21)11-28-22/h5-6,10,12,15-19,24-26H,7-9,11H2,1-4H3/t12-,15-,16+,17-,18-,19+,20+,21+,22+/m0/s1
InChIKeyMPQCIPBEPVDIRY-NLOYYIKFSA-N
MW408.49 g/mol
LogP2.20
Rot. Bonds4

About [(1R,3S,4R,4aS,5S,7S,8R,8aR)-8-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-3,5-dihydroxy-4a,7,8-trimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl] acetate

[(1R,3S,4R,4aS,5S,7S,8R,8aR)-8-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-3,5-dihydroxy-4a,7,8-trimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl] acetate (PubChem CID 162965851) has the molecular formula C22H32O7 and a molecular weight of 408.49 g/mol. Its IUPAC name is [(1R,3S,4R,4aS,5S,7S,8R,8aR)-8-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-3,5-dihydroxy-4a,7,8-trimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl] acetate.

Molecular Properties

Compound Name[(1R,3S,4R,4aS,5S,7S,8R,8aR)-8-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-3,5-dihydroxy-4a,7,8-trimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl] acetate
PubChem CID162965851
Molecular FormulaC22H32O7
Molecular Weight408.49 g/mol
Exact Mass408.21
IUPAC Name[(1R,3S,4R,4aS,5S,7S,8R,8aR)-8-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-3,5-dihydroxy-4a,7,8-trimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H](O)[C@]2(CO2)[C@@]2(C)[C@H]1[C@](C)(C[C@H](O)c1ccoc1)[C@@H](C)C[C@@H]2O
InChIInChI=1S/C22H32O7/c1-12-7-17(25)21(4)19(20(12,3)9-15(24)14-5-6-27-10-14)16(29-13(2)23)8-18(26)22(21)11-28-22/h5-6,10,12,15-19,24-26H,7-9,11H2,1-4H3/t12-,15-,16+,17-,18-,19+,20+,21+,22+/m0/s1
InChIKeyMPQCIPBEPVDIRY-NLOYYIKFSA-N
XLogP2.20
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R,3S,4R,4aS,5S,7S,8R,8aR)-8-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-3,5-dihydroxy-4a,7,8-trimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S,4R,4aS,5S,7S,8R,8aR)-8-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-3,5-dihydroxy-4a,7,8-trimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl] acetate?
The IUPAC name of [(1R,3S,4R,4aS,5S,7S,8R,8aR)-8-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-3,5-dihydroxy-4a,7,8-trimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl] acetate (CID 162965851) is [(1R,3S,4R,4aS,5S,7S,8R,8aR)-8-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-3,5-dihydroxy-4a,7,8-trimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl] acetate.
What is the SMILES notation for [(1R,3S,4R,4aS,5S,7S,8R,8aR)-8-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-3,5-dihydroxy-4a,7,8-trimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl] acetate?
The canonical SMILES for [(1R,3S,4R,4aS,5S,7S,8R,8aR)-8-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-3,5-dihydroxy-4a,7,8-trimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl] acetate is CC(=O)O[C@@H]1C[C@H](O)[C@]2(CO2)[C@@]2(C)[C@H]1[C@](C)(C[C@H](O)c1ccoc1)[C@@H](C)C[C@@H]2O.
What is the InChIKey of [(1R,3S,4R,4aS,5S,7S,8R,8aR)-8-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-3,5-dihydroxy-4a,7,8-trimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl] acetate?
The InChIKey is MPQCIPBEPVDIRY-NLOYYIKFSA-N. The full InChI is InChI=1S/C22H32O7/c1-12-7-17(25)21(4)19(20(12,3)9-15(24)14-5-6-27-10-14)16(29-13(2)23)8-18(26)22(21)11-28-22/h5-6,10,12,15-19,24-26H,7-9,11H2,1-4H3/t12-,15-,16+,17-,18-,19+,20+,21+,22+/m0/s1.
What are the key properties of [(1R,3S,4R,4aS,5S,7S,8R,8aR)-8-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-3,5-dihydroxy-4a,7,8-trimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl] acetate?
[(1R,3S,4R,4aS,5S,7S,8R,8aR)-8-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-3,5-dihydroxy-4a,7,8-trimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl] acetate has a molecular weight of 408.49 g/mol, XLogP of 2.20, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,4R,4aS,5S,7S,8R,8aR)-8-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-3,5-dihydroxy-4a,7,8-trimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl] acetate is sourced from PubChem (CID 162965851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).