[3-[(1R,2R,4aR,6S,8aS)-2-hydroxy-6-(hydroxymethyl)-2-methyl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-oxopropyl] acetate

C17H26O5 — CID 132526752

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

About [3-[(1R,2R,4aR,6S,8aS)-2-hydroxy-6-(hydroxymethyl)-2-methyl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-oxopropyl] acetate

[3-[(1R,2R,4aR,6S,8aS)-2-hydroxy-6-(hydroxymethyl)-2-methyl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-oxopropyl] acetate (PubChem CID 132526752) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is [3-[(1R,2R,4aR,6S,8aS)-2-hydroxy-6-(hydroxymethyl)-2-methyl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-oxopropyl] acetate.

Molecular Properties

Compound Name[3-[(1R,2R,4aR,6S,8aS)-2-hydroxy-6-(hydroxymethyl)-2-methyl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-oxopropyl] acetate
PubChem CID132526752
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Name[3-[(1R,2R,4aR,6S,8aS)-2-hydroxy-6-(hydroxymethyl)-2-methyl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-oxopropyl] acetate
SMILESCC(=O)OCCC(=O)[C@@H]1[C@H]2CC[C@H](CO)C[C@@H]2C=C[C@@]1(C)O
InChIInChI=1S/C17H26O5/c1-11(19)22-8-6-15(20)16-14-4-3-12(10-18)9-13(14)5-7-17(16,2)21/h5,7,12-14,16,18,21H,3-4,6,8-10H2,1-2H3/t12-,13-,14-,16-,17+/m0/s1
InChIKeyQKFGCQVQSIROLT-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'}

Analyze [3-[(1R,2R,4aR,6S,8aS)-2-hydroxy-6-(hydroxymethyl)-2-methyl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-oxopropyl] acetate with MolForge

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Related Compounds

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CID 9993091
7-[2,6-Dimethyl-8-(2-methyl-butyryloxy)-1,2,4a,5,6,7,8,8a-octahydro-naphthalen-1-yl]-3,5-dihydroxy-heptanoic acid
CID 44303222
[3-[(1R,4R,4aR,5R,6S,8aS)-4,5-dihydroxy-2,6-dimethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-oxopropyl] acetate
CID 132526758
[3-[(1R,2R,4aR,6S,8aS)-2-hydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl]-3-oxopropyl] acetate
CID 101728766
Sartol acetate B
CID 11794189
alpha-pallidopenillin A
CID 132526749
[3-[(1R,2R,4aR,5R,6S,8aS)-2,5-dihydroxy-2,6-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-oxopropyl] acetate
CID 132526750
Pallidopenilline B
CID 132526751
1-Deacetylpallidopenilline B
CID 132526753
1-[(1R,2R,4Ar,6R,8S,8aS)-2,8-dihydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl]-3-hydroxypropan-1-one
CID 11000505
dihydromonacolin L carboxylate
CID 86289732
1-[(1R,2R,4aR,6S)-2-hydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl]-3-hydroxypropan-1-one
CID 44355236

Frequently Asked Questions

What is the IUPAC name of [3-[(1R,2R,4aR,6S,8aS)-2-hydroxy-6-(hydroxymethyl)-2-methyl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-oxopropyl] acetate?
The IUPAC name of [3-[(1R,2R,4aR,6S,8aS)-2-hydroxy-6-(hydroxymethyl)-2-methyl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-oxopropyl] acetate (CID 132526752) is [3-[(1R,2R,4aR,6S,8aS)-2-hydroxy-6-(hydroxymethyl)-2-methyl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-oxopropyl] acetate.
What is the SMILES notation for [3-[(1R,2R,4aR,6S,8aS)-2-hydroxy-6-(hydroxymethyl)-2-methyl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-oxopropyl] acetate?
The canonical SMILES for [3-[(1R,2R,4aR,6S,8aS)-2-hydroxy-6-(hydroxymethyl)-2-methyl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-oxopropyl] acetate is CC(=O)OCCC(=O)[C@@H]1[C@H]2CC[C@H](CO)C[C@@H]2C=C[C@@]1(C)O.
What is the InChIKey of [3-[(1R,2R,4aR,6S,8aS)-2-hydroxy-6-(hydroxymethyl)-2-methyl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-oxopropyl] acetate?
The InChIKey is QKFGCQVQSIROLT-CUINURIISA-N. The full InChI is InChI=1S/C17H26O5/c1-11(19)22-8-6-15(20)16-14-4-3-12(10-18)9-13(14)5-7-17(16,2)21/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 [3-[(1R,2R,4aR,6S,8aS)-2-hydroxy-6-(hydroxymethyl)-2-methyl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-oxopropyl] acetate?
[3-[(1R,2R,4aR,6S,8aS)-2-hydroxy-6-(hydroxymethyl)-2-methyl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-oxopropyl] 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 [3-[(1R,2R,4aR,6S,8aS)-2-hydroxy-6-(hydroxymethyl)-2-methyl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-oxopropyl] acetate is sourced from PubChem (CID 132526752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).