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

C17H28O4 — CID 90838261

IUPAC[(2R,4aS,5S,8R,8aR)-8a-hydroxy-5-[(2S)-1-hydroxypropan-2-yl]-3,8-dimethyl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@]2(O)[C@H](C)CC[C@@H]([C@H](C)CO)[C@H]2C=C1C
InChIInChI=1S/C17H28O4/c1-10-7-15-14(11(2)9-18)6-5-12(3)17(15,20)8-16(10)21-13(4)19/h7,11-12,14-16,18,20H,5-6,8-9H2,1-4H3/t11-,12-,14+,15-,16-,17-/m1/s1
InChIKeyLECWZLYZSXPFEO-NJKIXHOVSA-N
MW296.41 g/mol
LogP2.29
Rot. Bonds3

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

[(2R,4aS,5S,8R,8aR)-8a-hydroxy-5-[(2S)-1-hydroxypropan-2-yl]-3,8-dimethyl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate (PubChem CID 90838261) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is [(2R,4aS,5S,8R,8aR)-8a-hydroxy-5-[(2S)-1-hydroxypropan-2-yl]-3,8-dimethyl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate.

Molecular Properties

Compound Name[(2R,4aS,5S,8R,8aR)-8a-hydroxy-5-[(2S)-1-hydroxypropan-2-yl]-3,8-dimethyl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate
PubChem CID90838261
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name[(2R,4aS,5S,8R,8aR)-8a-hydroxy-5-[(2S)-1-hydroxypropan-2-yl]-3,8-dimethyl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@]2(O)[C@H](C)CC[C@@H]([C@H](C)CO)[C@H]2C=C1C
InChIInChI=1S/C17H28O4/c1-10-7-15-14(11(2)9-18)6-5-12(3)17(15,20)8-16(10)21-13(4)19/h7,11-12,14-16,18,20H,5-6,8-9H2,1-4H3/t11-,12-,14+,15-,16-,17-/m1/s1
InChIKeyLECWZLYZSXPFEO-NJKIXHOVSA-N
XLogP2.29
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 [(2R,4aS,5S,8R,8aR)-8a-hydroxy-5-[(2S)-1-hydroxypropan-2-yl]-3,8-dimethyl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate?
The IUPAC name of [(2R,4aS,5S,8R,8aR)-8a-hydroxy-5-[(2S)-1-hydroxypropan-2-yl]-3,8-dimethyl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate (CID 90838261) is [(2R,4aS,5S,8R,8aR)-8a-hydroxy-5-[(2S)-1-hydroxypropan-2-yl]-3,8-dimethyl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate.
What is the SMILES notation for [(2R,4aS,5S,8R,8aR)-8a-hydroxy-5-[(2S)-1-hydroxypropan-2-yl]-3,8-dimethyl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate?
The canonical SMILES for [(2R,4aS,5S,8R,8aR)-8a-hydroxy-5-[(2S)-1-hydroxypropan-2-yl]-3,8-dimethyl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate is CC(=O)O[C@@H]1C[C@@]2(O)[C@H](C)CC[C@@H]([C@H](C)CO)[C@H]2C=C1C.
What is the InChIKey of [(2R,4aS,5S,8R,8aR)-8a-hydroxy-5-[(2S)-1-hydroxypropan-2-yl]-3,8-dimethyl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate?
The InChIKey is LECWZLYZSXPFEO-NJKIXHOVSA-N. The full InChI is InChI=1S/C17H28O4/c1-10-7-15-14(11(2)9-18)6-5-12(3)17(15,20)8-16(10)21-13(4)19/h7,11-12,14-16,18,20H,5-6,8-9H2,1-4H3/t11-,12-,14+,15-,16-,17-/m1/s1.
What are the key properties of [(2R,4aS,5S,8R,8aR)-8a-hydroxy-5-[(2S)-1-hydroxypropan-2-yl]-3,8-dimethyl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate?
[(2R,4aS,5S,8R,8aR)-8a-hydroxy-5-[(2S)-1-hydroxypropan-2-yl]-3,8-dimethyl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate has a molecular weight of 296.41 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4aS,5S,8R,8aR)-8a-hydroxy-5-[(2S)-1-hydroxypropan-2-yl]-3,8-dimethyl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate is sourced from PubChem (CID 90838261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).