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

C24H38O8 — CID 122186908

IUPAC2-[(2'S,3R,4S,4aS,5S,7S,8R,8aS)-4-(acetyloxymethyl)-3,5-dihydroxy-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](O)[C@H]1[C@@](C)(COC(C)=O)[C@H](O)CC[C@@]12C
InChIInChI=1S/C24H38O8/c1-14-18(28)19(29)20-22(5,13-31-16(3)26)17(27)7-8-23(20,6)24(14)10-9-21(4,32-24)11-12-30-15(2)25/h14,17,19-20,27,29H,7-13H2,1-6H3/t14-,17-,19-,20+,21+,22+,23+,24-/m1/s1
InChIKeySFTYKYKXFANQEL-VNHVOERZSA-N
MW454.56 g/mol
LogP2.17
Rot. Bonds5

About 2-[(2'S,3R,4S,4aS,5S,7S,8R,8aS)-4-(acetyloxymethyl)-3,5-dihydroxy-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)-4-(acetyloxymethyl)-3,5-dihydroxy-2',4,7,8a-tetramethyl-6-oxospiro[1,2,3,4a,5,7-hexahydronaphthalene-8,5'-oxolane]-2'-yl]ethyl acetate (PubChem CID 122186908) has the molecular formula C24H38O8 and a molecular weight of 454.56 g/mol. Its IUPAC name is 2-[(2'S,3R,4S,4aS,5S,7S,8R,8aS)-4-(acetyloxymethyl)-3,5-dihydroxy-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)-4-(acetyloxymethyl)-3,5-dihydroxy-2',4,7,8a-tetramethyl-6-oxospiro[1,2,3,4a,5,7-hexahydronaphthalene-8,5'-oxolane]-2'-yl]ethyl acetate
PubChem CID122186908
Molecular FormulaC24H38O8
Molecular Weight454.56 g/mol
Exact Mass454.26
IUPAC Name2-[(2'S,3R,4S,4aS,5S,7S,8R,8aS)-4-(acetyloxymethyl)-3,5-dihydroxy-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](O)[C@H]1[C@@](C)(COC(C)=O)[C@H](O)CC[C@@]12C
InChIInChI=1S/C24H38O8/c1-14-18(28)19(29)20-22(5,13-31-16(3)26)17(27)7-8-23(20,6)24(14)10-9-21(4,32-24)11-12-30-15(2)25/h14,17,19-20,27,29H,7-13H2,1-6H3/t14-,17-,19-,20+,21+,22+,23+,24-/m1/s1
InChIKeySFTYKYKXFANQEL-VNHVOERZSA-N
XLogP2.17
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[(2'S,3R,4S,4aS,5S,7S,8R,8aS)-4-(acetyloxymethyl)-3,5-dihydroxy-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)-4-(acetyloxymethyl)-3,5-dihydroxy-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)-4-(acetyloxymethyl)-3,5-dihydroxy-2',4,7,8a-tetramethyl-6-oxospiro[1,2,3,4a,5,7-hexahydronaphthalene-8,5'-oxolane]-2'-yl]ethyl acetate (CID 122186908) is 2-[(2'S,3R,4S,4aS,5S,7S,8R,8aS)-4-(acetyloxymethyl)-3,5-dihydroxy-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)-4-(acetyloxymethyl)-3,5-dihydroxy-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)-4-(acetyloxymethyl)-3,5-dihydroxy-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](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)-4-(acetyloxymethyl)-3,5-dihydroxy-2',4,7,8a-tetramethyl-6-oxospiro[1,2,3,4a,5,7-hexahydronaphthalene-8,5'-oxolane]-2'-yl]ethyl acetate?
The InChIKey is SFTYKYKXFANQEL-VNHVOERZSA-N. The full InChI is InChI=1S/C24H38O8/c1-14-18(28)19(29)20-22(5,13-31-16(3)26)17(27)7-8-23(20,6)24(14)10-9-21(4,32-24)11-12-30-15(2)25/h14,17,19-20,27,29H,7-13H2,1-6H3/t14-,17-,19-,20+,21+,22+,23+,24-/m1/s1.
What are the key properties of 2-[(2'S,3R,4S,4aS,5S,7S,8R,8aS)-4-(acetyloxymethyl)-3,5-dihydroxy-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)-4-(acetyloxymethyl)-3,5-dihydroxy-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 454.56 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2'S,3R,4S,4aS,5S,7S,8R,8aS)-4-(acetyloxymethyl)-3,5-dihydroxy-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 122186908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).