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

C26H40O9 — CID 122187012

IUPAC[(1S,2R,4aS,8S,8aR)-2,8-diacetyloxy-5-(3,5-dihydroxy-3-methylpentyl)-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](OC(C)=O)CC[C@]2(C)C(CCC(C)(O)CCO)=C(C)C(=O)[C@@H](OC(C)=O)[C@@H]12
InChIInChI=1S/C26H40O9/c1-15-19(8-10-24(5,32)12-13-27)25(6)11-9-20(34-17(3)29)26(7,14-33-16(2)28)23(25)22(21(15)31)35-18(4)30/h20,22-23,27,32H,8-14H2,1-7H3/t20-,22-,23-,24?,25-,26+/m1/s1
InChIKeyXMJCMUGHDGHZBN-FNMNNZMESA-N
MW496.60 g/mol
LogP2.65
Rot. Bonds9

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

[(1S,2R,4aS,8S,8aR)-2,8-diacetyloxy-5-(3,5-dihydroxy-3-methylpentyl)-1,4a,6-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]methyl acetate (PubChem CID 122187012) has the molecular formula C26H40O9 and a molecular weight of 496.60 g/mol. Its IUPAC name is [(1S,2R,4aS,8S,8aR)-2,8-diacetyloxy-5-(3,5-dihydroxy-3-methylpentyl)-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)-2,8-diacetyloxy-5-(3,5-dihydroxy-3-methylpentyl)-1,4a,6-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]methyl acetate
PubChem CID122187012
Molecular FormulaC26H40O9
Molecular Weight496.60 g/mol
Exact Mass496.27
IUPAC Name[(1S,2R,4aS,8S,8aR)-2,8-diacetyloxy-5-(3,5-dihydroxy-3-methylpentyl)-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](OC(C)=O)CC[C@]2(C)C(CCC(C)(O)CCO)=C(C)C(=O)[C@@H](OC(C)=O)[C@@H]12
InChIInChI=1S/C26H40O9/c1-15-19(8-10-24(5,32)12-13-27)25(6)11-9-20(34-17(3)29)26(7,14-33-16(2)28)23(25)22(21(15)31)35-18(4)30/h20,22-23,27,32H,8-14H2,1-7H3/t20-,22-,23-,24?,25-,26+/m1/s1
InChIKeyXMJCMUGHDGHZBN-FNMNNZMESA-N
XLogP2.65
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.60
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4aS,8S,8aR)-2,8-diacetyloxy-5-(3,5-dihydroxy-3-methylpentyl)-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)-2,8-diacetyloxy-5-(3,5-dihydroxy-3-methylpentyl)-1,4a,6-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]methyl acetate (CID 122187012) is [(1S,2R,4aS,8S,8aR)-2,8-diacetyloxy-5-(3,5-dihydroxy-3-methylpentyl)-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)-2,8-diacetyloxy-5-(3,5-dihydroxy-3-methylpentyl)-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)-2,8-diacetyloxy-5-(3,5-dihydroxy-3-methylpentyl)-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](OC(C)=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)-2,8-diacetyloxy-5-(3,5-dihydroxy-3-methylpentyl)-1,4a,6-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]methyl acetate?
The InChIKey is XMJCMUGHDGHZBN-FNMNNZMESA-N. The full InChI is InChI=1S/C26H40O9/c1-15-19(8-10-24(5,32)12-13-27)25(6)11-9-20(34-17(3)29)26(7,14-33-16(2)28)23(25)22(21(15)31)35-18(4)30/h20,22-23,27,32H,8-14H2,1-7H3/t20-,22-,23-,24?,25-,26+/m1/s1.
What are the key properties of [(1S,2R,4aS,8S,8aR)-2,8-diacetyloxy-5-(3,5-dihydroxy-3-methylpentyl)-1,4a,6-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]methyl acetate?
[(1S,2R,4aS,8S,8aR)-2,8-diacetyloxy-5-(3,5-dihydroxy-3-methylpentyl)-1,4a,6-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]methyl acetate has a molecular weight of 496.60 g/mol, XLogP of 2.65, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4aS,8S,8aR)-2,8-diacetyloxy-5-(3,5-dihydroxy-3-methylpentyl)-1,4a,6-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]methyl acetate is sourced from PubChem (CID 122187012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).