[(2S,4aS,5R,6R,8aR)-6-hydroxy-5-(3-hydroxypropanoyl)-6-methyl-2,3,4,4a,5,8a-hexahydro-1H-naphthalen-2-yl]methyl acetate

C17H26O5 — CID 132526753

IUPAC[(2S,4aS,5R,6R,8aR)-6-hydroxy-5-(3-hydroxypropanoyl)-6-methyl-2,3,4,4a,5,8a-hexahydro-1H-naphthalen-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1CC[C@@H]2[C@@H](C(=O)CCO)[C@](C)(O)C=C[C@H]2C1
InChIInChI=1S/C17H26O5/c1-11(19)22-10-12-3-4-14-13(9-12)5-7-17(2,21)16(14)15(20)6-8-18/h5,7,12-14,16,18,21H,3-4,6,8-10H2,1-2H3/t12-,13-,14-,16-,17+/m0/s1
InChIKeyQKGBENBCVWCHAP-CUINURIISA-N
MW310.39 g/mol
LogP1.47
Rot. Bonds5

About [(2S,4aS,5R,6R,8aR)-6-hydroxy-5-(3-hydroxypropanoyl)-6-methyl-2,3,4,4a,5,8a-hexahydro-1H-naphthalen-2-yl]methyl acetate

[(2S,4aS,5R,6R,8aR)-6-hydroxy-5-(3-hydroxypropanoyl)-6-methyl-2,3,4,4a,5,8a-hexahydro-1H-naphthalen-2-yl]methyl acetate (PubChem CID 132526753) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is [(2S,4aS,5R,6R,8aR)-6-hydroxy-5-(3-hydroxypropanoyl)-6-methyl-2,3,4,4a,5,8a-hexahydro-1H-naphthalen-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,4aS,5R,6R,8aR)-6-hydroxy-5-(3-hydroxypropanoyl)-6-methyl-2,3,4,4a,5,8a-hexahydro-1H-naphthalen-2-yl]methyl acetate
PubChem CID132526753
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Name[(2S,4aS,5R,6R,8aR)-6-hydroxy-5-(3-hydroxypropanoyl)-6-methyl-2,3,4,4a,5,8a-hexahydro-1H-naphthalen-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1CC[C@@H]2[C@@H](C(=O)CCO)[C@](C)(O)C=C[C@H]2C1
InChIInChI=1S/C17H26O5/c1-11(19)22-10-12-3-4-14-13(9-12)5-7-17(2,21)16(14)15(20)6-8-18/h5,7,12-14,16,18,21H,3-4,6,8-10H2,1-2H3/t12-,13-,14-,16-,17+/m0/s1
InChIKeyQKGBENBCVWCHAP-CUINURIISA-N
XLogP1.47
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,4aS,5R,6R,8aR)-6-hydroxy-5-(3-hydroxypropanoyl)-6-methyl-2,3,4,4a,5,8a-hexahydro-1H-naphthalen-2-yl]methyl acetate?
The IUPAC name of [(2S,4aS,5R,6R,8aR)-6-hydroxy-5-(3-hydroxypropanoyl)-6-methyl-2,3,4,4a,5,8a-hexahydro-1H-naphthalen-2-yl]methyl acetate (CID 132526753) is [(2S,4aS,5R,6R,8aR)-6-hydroxy-5-(3-hydroxypropanoyl)-6-methyl-2,3,4,4a,5,8a-hexahydro-1H-naphthalen-2-yl]methyl acetate.
What is the SMILES notation for [(2S,4aS,5R,6R,8aR)-6-hydroxy-5-(3-hydroxypropanoyl)-6-methyl-2,3,4,4a,5,8a-hexahydro-1H-naphthalen-2-yl]methyl acetate?
The canonical SMILES for [(2S,4aS,5R,6R,8aR)-6-hydroxy-5-(3-hydroxypropanoyl)-6-methyl-2,3,4,4a,5,8a-hexahydro-1H-naphthalen-2-yl]methyl acetate is CC(=O)OC[C@H]1CC[C@@H]2[C@@H](C(=O)CCO)[C@](C)(O)C=C[C@H]2C1.
What is the InChIKey of [(2S,4aS,5R,6R,8aR)-6-hydroxy-5-(3-hydroxypropanoyl)-6-methyl-2,3,4,4a,5,8a-hexahydro-1H-naphthalen-2-yl]methyl acetate?
The InChIKey is QKGBENBCVWCHAP-CUINURIISA-N. The full InChI is InChI=1S/C17H26O5/c1-11(19)22-10-12-3-4-14-13(9-12)5-7-17(2,21)16(14)15(20)6-8-18/h5,7,12-14,16,18,21H,3-4,6,8-10H2,1-2H3/t12-,13-,14-,16-,17+/m0/s1.
What are the key properties of [(2S,4aS,5R,6R,8aR)-6-hydroxy-5-(3-hydroxypropanoyl)-6-methyl-2,3,4,4a,5,8a-hexahydro-1H-naphthalen-2-yl]methyl acetate?
[(2S,4aS,5R,6R,8aR)-6-hydroxy-5-(3-hydroxypropanoyl)-6-methyl-2,3,4,4a,5,8a-hexahydro-1H-naphthalen-2-yl]methyl acetate has a molecular weight of 310.39 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4aS,5R,6R,8aR)-6-hydroxy-5-(3-hydroxypropanoyl)-6-methyl-2,3,4,4a,5,8a-hexahydro-1H-naphthalen-2-yl]methyl acetate is sourced from PubChem (CID 132526753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).