2-[(2'S,3R,4S,4aS,5S,7S,8R,8aS)-5-acetyloxy-4-(acetyloxymethyl)-3-hydroxy-2',4,7,8a-tetramethyl-6-oxospiro[1,2,3,4a,5,7-hexahydronaphthalene-8,5'-oxolane]-2'-yl]ethyl acetate

C26H40O9 — CID 122186907

IUPAC2-[(2'S,3R,4S,4aS,5S,7S,8R,8aS)-5-acetyloxy-4-(acetyloxymethyl)-3-hydroxy-2',4,7,8a-tetramethyl-6-oxospiro[1,2,3,4a,5,7-hexahydronaphthalene-8,5'-oxolane]-2'-yl]ethyl acetate
SMILESCC(=O)OCC[C@]1(C)CC[C@@]2(O1)[C@H](C)C(=O)[C@@H](OC(C)=O)[C@H]1[C@@](C)(COC(C)=O)[C@H](O)CC[C@@]12C
InChIInChI=1S/C26H40O9/c1-15-20(31)21(34-18(4)29)22-24(6,14-33-17(3)28)19(30)8-9-25(22,7)26(15)11-10-23(5,35-26)12-13-32-16(2)27/h15,19,21-22,30H,8-14H2,1-7H3/t15-,19-,21-,22+,23+,24+,25+,26-/m1/s1
InChIKeyFHAIKNSLRUWPRQ-GCDFGGQNSA-N
MW496.60 g/mol
LogP2.74
Rot. Bonds6

About 2-[(2'S,3R,4S,4aS,5S,7S,8R,8aS)-5-acetyloxy-4-(acetyloxymethyl)-3-hydroxy-2',4,7,8a-tetramethyl-6-oxospiro[1,2,3,4a,5,7-hexahydronaphthalene-8,5'-oxolane]-2'-yl]ethyl acetate

2-[(2'S,3R,4S,4aS,5S,7S,8R,8aS)-5-acetyloxy-4-(acetyloxymethyl)-3-hydroxy-2',4,7,8a-tetramethyl-6-oxospiro[1,2,3,4a,5,7-hexahydronaphthalene-8,5'-oxolane]-2'-yl]ethyl acetate (PubChem CID 122186907) has the molecular formula C26H40O9 and a molecular weight of 496.60 g/mol. Its IUPAC name is 2-[(2'S,3R,4S,4aS,5S,7S,8R,8aS)-5-acetyloxy-4-(acetyloxymethyl)-3-hydroxy-2',4,7,8a-tetramethyl-6-oxospiro[1,2,3,4a,5,7-hexahydronaphthalene-8,5'-oxolane]-2'-yl]ethyl acetate.

Molecular Properties

Compound Name2-[(2'S,3R,4S,4aS,5S,7S,8R,8aS)-5-acetyloxy-4-(acetyloxymethyl)-3-hydroxy-2',4,7,8a-tetramethyl-6-oxospiro[1,2,3,4a,5,7-hexahydronaphthalene-8,5'-oxolane]-2'-yl]ethyl acetate
PubChem CID122186907
Molecular FormulaC26H40O9
Molecular Weight496.60 g/mol
Exact Mass496.27
IUPAC Name2-[(2'S,3R,4S,4aS,5S,7S,8R,8aS)-5-acetyloxy-4-(acetyloxymethyl)-3-hydroxy-2',4,7,8a-tetramethyl-6-oxospiro[1,2,3,4a,5,7-hexahydronaphthalene-8,5'-oxolane]-2'-yl]ethyl acetate
SMILESCC(=O)OCC[C@]1(C)CC[C@@]2(O1)[C@H](C)C(=O)[C@@H](OC(C)=O)[C@H]1[C@@](C)(COC(C)=O)[C@H](O)CC[C@@]12C
InChIInChI=1S/C26H40O9/c1-15-20(31)21(34-18(4)29)22-24(6,14-33-17(3)28)19(30)8-9-25(22,7)26(15)11-10-23(5,35-26)12-13-32-16(2)27/h15,19,21-22,30H,8-14H2,1-7H3/t15-,19-,21-,22+,23+,24+,25+,26-/m1/s1
InChIKeyFHAIKNSLRUWPRQ-GCDFGGQNSA-N
XLogP2.74
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.60
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 2-[(2'S,3R,4S,4aS,5S,7S,8R,8aS)-5-acetyloxy-4-(acetyloxymethyl)-3-hydroxy-2',4,7,8a-tetramethyl-6-oxospiro[1,2,3,4a,5,7-hexahydronaphthalene-8,5'-oxolane]-2'-yl]ethyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2'S,3R,4S,4aS,5S,7S,8R,8aS)-5-acetyloxy-4-(acetyloxymethyl)-3-hydroxy-2',4,7,8a-tetramethyl-6-oxospiro[1,2,3,4a,5,7-hexahydronaphthalene-8,5'-oxolane]-2'-yl]ethyl acetate?
The IUPAC name of 2-[(2'S,3R,4S,4aS,5S,7S,8R,8aS)-5-acetyloxy-4-(acetyloxymethyl)-3-hydroxy-2',4,7,8a-tetramethyl-6-oxospiro[1,2,3,4a,5,7-hexahydronaphthalene-8,5'-oxolane]-2'-yl]ethyl acetate (CID 122186907) is 2-[(2'S,3R,4S,4aS,5S,7S,8R,8aS)-5-acetyloxy-4-(acetyloxymethyl)-3-hydroxy-2',4,7,8a-tetramethyl-6-oxospiro[1,2,3,4a,5,7-hexahydronaphthalene-8,5'-oxolane]-2'-yl]ethyl acetate.
What is the SMILES notation for 2-[(2'S,3R,4S,4aS,5S,7S,8R,8aS)-5-acetyloxy-4-(acetyloxymethyl)-3-hydroxy-2',4,7,8a-tetramethyl-6-oxospiro[1,2,3,4a,5,7-hexahydronaphthalene-8,5'-oxolane]-2'-yl]ethyl acetate?
The canonical SMILES for 2-[(2'S,3R,4S,4aS,5S,7S,8R,8aS)-5-acetyloxy-4-(acetyloxymethyl)-3-hydroxy-2',4,7,8a-tetramethyl-6-oxospiro[1,2,3,4a,5,7-hexahydronaphthalene-8,5'-oxolane]-2'-yl]ethyl acetate is CC(=O)OCC[C@]1(C)CC[C@@]2(O1)[C@H](C)C(=O)[C@@H](OC(C)=O)[C@H]1[C@@](C)(COC(C)=O)[C@H](O)CC[C@@]12C.
What is the InChIKey of 2-[(2'S,3R,4S,4aS,5S,7S,8R,8aS)-5-acetyloxy-4-(acetyloxymethyl)-3-hydroxy-2',4,7,8a-tetramethyl-6-oxospiro[1,2,3,4a,5,7-hexahydronaphthalene-8,5'-oxolane]-2'-yl]ethyl acetate?
The InChIKey is FHAIKNSLRUWPRQ-GCDFGGQNSA-N. The full InChI is InChI=1S/C26H40O9/c1-15-20(31)21(34-18(4)29)22-24(6,14-33-17(3)28)19(30)8-9-25(22,7)26(15)11-10-23(5,35-26)12-13-32-16(2)27/h15,19,21-22,30H,8-14H2,1-7H3/t15-,19-,21-,22+,23+,24+,25+,26-/m1/s1.
What are the key properties of 2-[(2'S,3R,4S,4aS,5S,7S,8R,8aS)-5-acetyloxy-4-(acetyloxymethyl)-3-hydroxy-2',4,7,8a-tetramethyl-6-oxospiro[1,2,3,4a,5,7-hexahydronaphthalene-8,5'-oxolane]-2'-yl]ethyl acetate?
2-[(2'S,3R,4S,4aS,5S,7S,8R,8aS)-5-acetyloxy-4-(acetyloxymethyl)-3-hydroxy-2',4,7,8a-tetramethyl-6-oxospiro[1,2,3,4a,5,7-hexahydronaphthalene-8,5'-oxolane]-2'-yl]ethyl acetate has a molecular weight of 496.60 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2'S,3R,4S,4aS,5S,7S,8R,8aS)-5-acetyloxy-4-(acetyloxymethyl)-3-hydroxy-2',4,7,8a-tetramethyl-6-oxospiro[1,2,3,4a,5,7-hexahydronaphthalene-8,5'-oxolane]-2'-yl]ethyl acetate is sourced from PubChem (CID 122186907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).