[(1S,2R,4aS,8S,8aR)-8-acetyloxy-5-(3,5-dihydroxy-3-methylpentyl)-2-hydroxy-1,4a,6-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]methyl acetate

C24H38O8 — CID 122187011

IUPAC[(1S,2R,4aS,8S,8aR)-8-acetyloxy-5-(3,5-dihydroxy-3-methylpentyl)-2-hydroxy-1,4a,6-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]methyl acetate
SMILESCC(=O)OC[C@@]1(C)[C@H](O)CC[C@]2(C)C(CCC(C)(O)CCO)=C(C)C(=O)[C@@H](OC(C)=O)[C@@H]12
InChIInChI=1S/C24H38O8/c1-14-17(7-9-22(4,30)11-12-25)23(5)10-8-18(28)24(6,13-31-15(2)26)21(23)20(19(14)29)32-16(3)27/h18,20-21,25,28,30H,7-13H2,1-6H3/t18-,20-,21-,22?,23-,24+/m1/s1
InChIKeySGWHOCKDQUUVNF-SDTSKVPRSA-N
MW454.56 g/mol
LogP2.08
Rot. Bonds8

About [(1S,2R,4aS,8S,8aR)-8-acetyloxy-5-(3,5-dihydroxy-3-methylpentyl)-2-hydroxy-1,4a,6-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]methyl acetate

[(1S,2R,4aS,8S,8aR)-8-acetyloxy-5-(3,5-dihydroxy-3-methylpentyl)-2-hydroxy-1,4a,6-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]methyl acetate (PubChem CID 122187011) has the molecular formula C24H38O8 and a molecular weight of 454.56 g/mol. Its IUPAC name is [(1S,2R,4aS,8S,8aR)-8-acetyloxy-5-(3,5-dihydroxy-3-methylpentyl)-2-hydroxy-1,4a,6-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,2R,4aS,8S,8aR)-8-acetyloxy-5-(3,5-dihydroxy-3-methylpentyl)-2-hydroxy-1,4a,6-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]methyl acetate
PubChem CID122187011
Molecular FormulaC24H38O8
Molecular Weight454.56 g/mol
Exact Mass454.26
IUPAC Name[(1S,2R,4aS,8S,8aR)-8-acetyloxy-5-(3,5-dihydroxy-3-methylpentyl)-2-hydroxy-1,4a,6-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]methyl acetate
SMILESCC(=O)OC[C@@]1(C)[C@H](O)CC[C@]2(C)C(CCC(C)(O)CCO)=C(C)C(=O)[C@@H](OC(C)=O)[C@@H]12
InChIInChI=1S/C24H38O8/c1-14-17(7-9-22(4,30)11-12-25)23(5)10-8-18(28)24(6,13-31-15(2)26)21(23)20(19(14)29)32-16(3)27/h18,20-21,25,28,30H,7-13H2,1-6H3/t18-,20-,21-,22?,23-,24+/m1/s1
InChIKeySGWHOCKDQUUVNF-SDTSKVPRSA-N
XLogP2.08
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [(1S,2R,4aS,8S,8aR)-8-acetyloxy-5-(3,5-dihydroxy-3-methylpentyl)-2-hydroxy-1,4a,6-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4aS,8S,8aR)-8-acetyloxy-5-(3,5-dihydroxy-3-methylpentyl)-2-hydroxy-1,4a,6-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]methyl acetate?
The IUPAC name of [(1S,2R,4aS,8S,8aR)-8-acetyloxy-5-(3,5-dihydroxy-3-methylpentyl)-2-hydroxy-1,4a,6-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]methyl acetate (CID 122187011) is [(1S,2R,4aS,8S,8aR)-8-acetyloxy-5-(3,5-dihydroxy-3-methylpentyl)-2-hydroxy-1,4a,6-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]methyl acetate.
What is the SMILES notation for [(1S,2R,4aS,8S,8aR)-8-acetyloxy-5-(3,5-dihydroxy-3-methylpentyl)-2-hydroxy-1,4a,6-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]methyl acetate?
The canonical SMILES for [(1S,2R,4aS,8S,8aR)-8-acetyloxy-5-(3,5-dihydroxy-3-methylpentyl)-2-hydroxy-1,4a,6-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]methyl acetate is CC(=O)OC[C@@]1(C)[C@H](O)CC[C@]2(C)C(CCC(C)(O)CCO)=C(C)C(=O)[C@@H](OC(C)=O)[C@@H]12.
What is the InChIKey of [(1S,2R,4aS,8S,8aR)-8-acetyloxy-5-(3,5-dihydroxy-3-methylpentyl)-2-hydroxy-1,4a,6-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]methyl acetate?
The InChIKey is SGWHOCKDQUUVNF-SDTSKVPRSA-N. The full InChI is InChI=1S/C24H38O8/c1-14-17(7-9-22(4,30)11-12-25)23(5)10-8-18(28)24(6,13-31-15(2)26)21(23)20(19(14)29)32-16(3)27/h18,20-21,25,28,30H,7-13H2,1-6H3/t18-,20-,21-,22?,23-,24+/m1/s1.
What are the key properties of [(1S,2R,4aS,8S,8aR)-8-acetyloxy-5-(3,5-dihydroxy-3-methylpentyl)-2-hydroxy-1,4a,6-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]methyl acetate?
[(1S,2R,4aS,8S,8aR)-8-acetyloxy-5-(3,5-dihydroxy-3-methylpentyl)-2-hydroxy-1,4a,6-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]methyl acetate has a molecular weight of 454.56 g/mol, XLogP of 2.08, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4aS,8S,8aR)-8-acetyloxy-5-(3,5-dihydroxy-3-methylpentyl)-2-hydroxy-1,4a,6-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]methyl acetate is sourced from PubChem (CID 122187011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).