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

C24H38O8 — CID 122186911

IUPAC[(1S,2R,4aS,5R,5'S,6S,8S,8aS)-2-acetyloxy-8-hydroxy-5'-(2-hydroxyethyl)-1,4a,5',6-tetramethyl-7-oxospiro[2,3,4,6,8,8a-hexahydronaphthalene-5,2'-oxolane]-1-yl]methyl acetate
SMILESCC(=O)OC[C@@]1(C)[C@H](OC(C)=O)CC[C@@]2(C)[C@H]1[C@H](O)C(=O)[C@@H](C)[C@]21CC[C@@](C)(CCO)O1
InChIInChI=1S/C24H38O8/c1-14-18(28)19(29)20-22(5,13-30-15(2)26)17(31-16(3)27)7-8-23(20,6)24(14)10-9-21(4,32-24)11-12-25/h14,17,19-20,25,29H,7-13H2,1-6H3/t14-,17-,19-,20+,21+,22+,23+,24-/m1/s1
InChIKeyHMFMAEXXECBEBP-VNHVOERZSA-N
MW454.56 g/mol
LogP2.17
Rot. Bonds5

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

[(1S,2R,4aS,5R,5'S,6S,8S,8aS)-2-acetyloxy-8-hydroxy-5'-(2-hydroxyethyl)-1,4a,5',6-tetramethyl-7-oxospiro[2,3,4,6,8,8a-hexahydronaphthalene-5,2'-oxolane]-1-yl]methyl acetate (PubChem CID 122186911) has the molecular formula C24H38O8 and a molecular weight of 454.56 g/mol. Its IUPAC name is [(1S,2R,4aS,5R,5'S,6S,8S,8aS)-2-acetyloxy-8-hydroxy-5'-(2-hydroxyethyl)-1,4a,5',6-tetramethyl-7-oxospiro[2,3,4,6,8,8a-hexahydronaphthalene-5,2'-oxolane]-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,2R,4aS,5R,5'S,6S,8S,8aS)-2-acetyloxy-8-hydroxy-5'-(2-hydroxyethyl)-1,4a,5',6-tetramethyl-7-oxospiro[2,3,4,6,8,8a-hexahydronaphthalene-5,2'-oxolane]-1-yl]methyl acetate
PubChem CID122186911
Molecular FormulaC24H38O8
Molecular Weight454.56 g/mol
Exact Mass454.26
IUPAC Name[(1S,2R,4aS,5R,5'S,6S,8S,8aS)-2-acetyloxy-8-hydroxy-5'-(2-hydroxyethyl)-1,4a,5',6-tetramethyl-7-oxospiro[2,3,4,6,8,8a-hexahydronaphthalene-5,2'-oxolane]-1-yl]methyl acetate
SMILESCC(=O)OC[C@@]1(C)[C@H](OC(C)=O)CC[C@@]2(C)[C@H]1[C@H](O)C(=O)[C@@H](C)[C@]21CC[C@@](C)(CCO)O1
InChIInChI=1S/C24H38O8/c1-14-18(28)19(29)20-22(5,13-30-15(2)26)17(31-16(3)27)7-8-23(20,6)24(14)10-9-21(4,32-24)11-12-25/h14,17,19-20,25,29H,7-13H2,1-6H3/t14-,17-,19-,20+,21+,22+,23+,24-/m1/s1
InChIKeyHMFMAEXXECBEBP-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 [(1S,2R,4aS,5R,5'S,6S,8S,8aS)-2-acetyloxy-8-hydroxy-5'-(2-hydroxyethyl)-1,4a,5',6-tetramethyl-7-oxospiro[2,3,4,6,8,8a-hexahydronaphthalene-5,2'-oxolane]-1-yl]methyl acetate with MolForge

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Related Compounds

[(2R,5S)-5-(acetyloxymethyl)-2,5-dimethyloxolan-2-yl]methyl acetate
CID 10490483
2-[4-(acetyloxymethyl)-3-hydroxy-2'-(hydroxymethyl)-4,7,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl acetate
CID 14653517
CID 86567751
CID 86567751
[(3S,4R,4aR,5R,7S,8R,8aR)-3-acetyloxy-8-[2-(furan-3-yl)ethyl]-5-hydroxy-7,8-dimethyl-6-oxospiro[1,2,3,5,7,8a-hexahydronaphthalene-4,2'-oxirane]-4a-yl]methyl acetate
CID 14845536
[(2S,6R,10S)-5,9-diacetyloxy-18-hydroxy-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl]methyl acetate
CID 146157276
[(2S,5S,6S,9S,10S,18R)-5,9-diacetyloxy-18-hydroxy-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl]methyl acetate
CID 148934030
[(2S,5R,6R,7R,9S,10S,18R)-5,9-diacetyloxy-18-hydroxy-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl]methyl acetate
CID 164665906
3-[(1R,2S,6R,7R,8R)-8-acetyloxy-2,3,7-trimethyl-12-oxo-11-oxatricyclo[5.3.2.01,6]dodecan-2-yl]propyl acetate
CID 135038537
[(1S,2S,5S,8R,9R,10S,11R,12R,15S,18R)-15-acetyloxy-9,10,18-trihydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate
CID 25023159
(2-methyloxiran-2-yl)methyl acetate
CID 10103200
(2,6-diacetyloxy-5,9,14-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl)methyl acetate
CID 5216820
10-acetyloxy-9-(acetyloxymethyl)-1-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 85400193

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4aS,5R,5'S,6S,8S,8aS)-2-acetyloxy-8-hydroxy-5'-(2-hydroxyethyl)-1,4a,5',6-tetramethyl-7-oxospiro[2,3,4,6,8,8a-hexahydronaphthalene-5,2'-oxolane]-1-yl]methyl acetate?
The IUPAC name of [(1S,2R,4aS,5R,5'S,6S,8S,8aS)-2-acetyloxy-8-hydroxy-5'-(2-hydroxyethyl)-1,4a,5',6-tetramethyl-7-oxospiro[2,3,4,6,8,8a-hexahydronaphthalene-5,2'-oxolane]-1-yl]methyl acetate (CID 122186911) is [(1S,2R,4aS,5R,5'S,6S,8S,8aS)-2-acetyloxy-8-hydroxy-5'-(2-hydroxyethyl)-1,4a,5',6-tetramethyl-7-oxospiro[2,3,4,6,8,8a-hexahydronaphthalene-5,2'-oxolane]-1-yl]methyl acetate.
What is the SMILES notation for [(1S,2R,4aS,5R,5'S,6S,8S,8aS)-2-acetyloxy-8-hydroxy-5'-(2-hydroxyethyl)-1,4a,5',6-tetramethyl-7-oxospiro[2,3,4,6,8,8a-hexahydronaphthalene-5,2'-oxolane]-1-yl]methyl acetate?
The canonical SMILES for [(1S,2R,4aS,5R,5'S,6S,8S,8aS)-2-acetyloxy-8-hydroxy-5'-(2-hydroxyethyl)-1,4a,5',6-tetramethyl-7-oxospiro[2,3,4,6,8,8a-hexahydronaphthalene-5,2'-oxolane]-1-yl]methyl acetate is CC(=O)OC[C@@]1(C)[C@H](OC(C)=O)CC[C@@]2(C)[C@H]1[C@H](O)C(=O)[C@@H](C)[C@]21CC[C@@](C)(CCO)O1.
What is the InChIKey of [(1S,2R,4aS,5R,5'S,6S,8S,8aS)-2-acetyloxy-8-hydroxy-5'-(2-hydroxyethyl)-1,4a,5',6-tetramethyl-7-oxospiro[2,3,4,6,8,8a-hexahydronaphthalene-5,2'-oxolane]-1-yl]methyl acetate?
The InChIKey is HMFMAEXXECBEBP-VNHVOERZSA-N. The full InChI is InChI=1S/C24H38O8/c1-14-18(28)19(29)20-22(5,13-30-15(2)26)17(31-16(3)27)7-8-23(20,6)24(14)10-9-21(4,32-24)11-12-25/h14,17,19-20,25,29H,7-13H2,1-6H3/t14-,17-,19-,20+,21+,22+,23+,24-/m1/s1.
What are the key properties of [(1S,2R,4aS,5R,5'S,6S,8S,8aS)-2-acetyloxy-8-hydroxy-5'-(2-hydroxyethyl)-1,4a,5',6-tetramethyl-7-oxospiro[2,3,4,6,8,8a-hexahydronaphthalene-5,2'-oxolane]-1-yl]methyl acetate?
[(1S,2R,4aS,5R,5'S,6S,8S,8aS)-2-acetyloxy-8-hydroxy-5'-(2-hydroxyethyl)-1,4a,5',6-tetramethyl-7-oxospiro[2,3,4,6,8,8a-hexahydronaphthalene-5,2'-oxolane]-1-yl]methyl 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 [(1S,2R,4aS,5R,5'S,6S,8S,8aS)-2-acetyloxy-8-hydroxy-5'-(2-hydroxyethyl)-1,4a,5',6-tetramethyl-7-oxospiro[2,3,4,6,8,8a-hexahydronaphthalene-5,2'-oxolane]-1-yl]methyl acetate is sourced from PubChem (CID 122186911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).