[(2R)-2-[(2S,4aS,5S)-5-hydroxy-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]-2-hydroxypropyl] acetate

C17H26O5 — CID 71524403

IUPAC[(2R)-2-[(2S,4aS,5S)-5-hydroxy-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]-2-hydroxypropyl] acetate
SMILESCC(=O)OC[C@](C)(O)[C@H]1CC[C@@]2(C)C(=C(C)C(=O)C[C@@H]2O)C1
InChIInChI=1S/C17H26O5/c1-10-13-7-12(17(4,21)9-22-11(2)18)5-6-16(13,3)15(20)8-14(10)19/h12,15,20-21H,5-9H2,1-4H3/t12-,15-,16-,17-/m0/s1
InChIKeyRSMPVABNCXYPQH-STECZYCISA-N
MW310.39 g/mol
LogP1.76
Rot. Bonds3

About [(2R)-2-[(2S,4aS,5S)-5-hydroxy-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]-2-hydroxypropyl] acetate

[(2R)-2-[(2S,4aS,5S)-5-hydroxy-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]-2-hydroxypropyl] acetate (PubChem CID 71524403) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is [(2R)-2-[(2S,4aS,5S)-5-hydroxy-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]-2-hydroxypropyl] acetate.

Molecular Properties

Compound Name[(2R)-2-[(2S,4aS,5S)-5-hydroxy-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]-2-hydroxypropyl] acetate
PubChem CID71524403
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Name[(2R)-2-[(2S,4aS,5S)-5-hydroxy-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]-2-hydroxypropyl] acetate
SMILESCC(=O)OC[C@](C)(O)[C@H]1CC[C@@]2(C)C(=C(C)C(=O)C[C@@H]2O)C1
InChIInChI=1S/C17H26O5/c1-10-13-7-12(17(4,21)9-22-11(2)18)5-6-16(13,3)15(20)8-14(10)19/h12,15,20-21H,5-9H2,1-4H3/t12-,15-,16-,17-/m0/s1
InChIKeyRSMPVABNCXYPQH-STECZYCISA-N
XLogP1.76
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2R)-2-[(2S,4aS,5S)-5-hydroxy-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]-2-hydroxypropyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(2S,4aS,5S)-5-hydroxy-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]-2-hydroxypropyl] acetate?
The IUPAC name of [(2R)-2-[(2S,4aS,5S)-5-hydroxy-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]-2-hydroxypropyl] acetate (CID 71524403) is [(2R)-2-[(2S,4aS,5S)-5-hydroxy-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]-2-hydroxypropyl] acetate.
What is the SMILES notation for [(2R)-2-[(2S,4aS,5S)-5-hydroxy-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]-2-hydroxypropyl] acetate?
The canonical SMILES for [(2R)-2-[(2S,4aS,5S)-5-hydroxy-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]-2-hydroxypropyl] acetate is CC(=O)OC[C@](C)(O)[C@H]1CC[C@@]2(C)C(=C(C)C(=O)C[C@@H]2O)C1.
What is the InChIKey of [(2R)-2-[(2S,4aS,5S)-5-hydroxy-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]-2-hydroxypropyl] acetate?
The InChIKey is RSMPVABNCXYPQH-STECZYCISA-N. The full InChI is InChI=1S/C17H26O5/c1-10-13-7-12(17(4,21)9-22-11(2)18)5-6-16(13,3)15(20)8-14(10)19/h12,15,20-21H,5-9H2,1-4H3/t12-,15-,16-,17-/m0/s1.
What are the key properties of [(2R)-2-[(2S,4aS,5S)-5-hydroxy-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]-2-hydroxypropyl] acetate?
[(2R)-2-[(2S,4aS,5S)-5-hydroxy-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]-2-hydroxypropyl] acetate has a molecular weight of 310.39 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(2S,4aS,5S)-5-hydroxy-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]-2-hydroxypropyl] acetate is sourced from PubChem (CID 71524403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).