[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

C17H26O5 — CID 132526750

IUPAC[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
SMILESCC(=O)OCCC(=O)[C@@H]1[C@H]2CC[C@H](C)[C@@H](O)[C@@H]2C=C[C@@]1(C)O
InChIInChI=1S/C17H26O5/c1-10-4-5-12-13(16(10)20)6-8-17(3,21)15(12)14(19)7-9-22-11(2)18/h6,8,10,12-13,15-16,20-21H,4-5,7,9H2,1-3H3/t10-,12-,13+,15-,16+,17+/m0/s1
InChIKeyQFCMNBMDGYCRSX-BEKKDYQOSA-N
MW310.39 g/mol
LogP1.47
Rot. Bonds4

About [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

[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 (PubChem CID 132526750) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID132526750
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Name[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
SMILESCC(=O)OCCC(=O)[C@@H]1[C@H]2CC[C@H](C)[C@@H](O)[C@@H]2C=C[C@@]1(C)O
InChIInChI=1S/C17H26O5/c1-10-4-5-12-13(16(10)20)6-8-17(3,21)15(12)14(19)7-9-22-11(2)18/h6,8,10,12-13,15-16,20-21H,4-5,7,9H2,1-3H3/t10-,12-,13+,15-,16+,17+/m0/s1
InChIKeyQFCMNBMDGYCRSX-BEKKDYQOSA-N
XLogP1.47
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
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,5R,6S,8aS)-2,5-dihydroxy-2,6-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-oxopropyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(=O)OCCC(=O)[C@@H]1[C@H]2CC[C@H](C)[C@@H](O)[C@@H]2C=C[C@@]1(C)O.
What is the InChIKey of [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?
The InChIKey is QFCMNBMDGYCRSX-BEKKDYQOSA-N. The full InChI is InChI=1S/C17H26O5/c1-10-4-5-12-13(16(10)20)6-8-17(3,21)15(12)14(19)7-9-22-11(2)18/h6,8,10,12-13,15-16,20-21H,4-5,7,9H2,1-3H3/t10-,12-,13+,15-,16+,17+/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 310.39 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 132526750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).