[(3S)-3-hydroxyhexyl] 3-[(5R,6R,10R)-2-ethyl-2,6,10-trimethyl-1-oxaspiro[4.5]deca-3,7-dien-6-yl]propanoate

C23H38O4 — CID 171351206

IUPAC[(3S)-3-hydroxyhexyl] 3-[(5R,6R,10R)-2-ethyl-2,6,10-trimethyl-1-oxaspiro[4.5]deca-3,7-dien-6-yl]propanoate
SMILESCCC[C@H](O)CCOC(=O)CC[C@]1(C)C=CC[C@@H](C)[C@@]12C=CC(C)(CC)O2
InChIInChI=1S/C23H38O4/c1-6-9-19(24)12-17-26-20(25)11-14-21(4)13-8-10-18(3)23(21)16-15-22(5,7-2)27-23/h8,13,15-16,18-19,24H,6-7,9-12,14,17H2,1-5H3/t18-,19+,21+,22?,23+/m1/s1
InChIKeyXSCKNDBYCFZPBU-OZRCOERDSA-N
MW378.55 g/mol
LogP4.96
Rot. Bonds9

About [(3S)-3-hydroxyhexyl] 3-[(5R,6R,10R)-2-ethyl-2,6,10-trimethyl-1-oxaspiro[4.5]deca-3,7-dien-6-yl]propanoate

[(3S)-3-hydroxyhexyl] 3-[(5R,6R,10R)-2-ethyl-2,6,10-trimethyl-1-oxaspiro[4.5]deca-3,7-dien-6-yl]propanoate (PubChem CID 171351206) has the molecular formula C23H38O4 and a molecular weight of 378.55 g/mol. Its IUPAC name is [(3S)-3-hydroxyhexyl] 3-[(5R,6R,10R)-2-ethyl-2,6,10-trimethyl-1-oxaspiro[4.5]deca-3,7-dien-6-yl]propanoate.

Molecular Properties

Compound Name[(3S)-3-hydroxyhexyl] 3-[(5R,6R,10R)-2-ethyl-2,6,10-trimethyl-1-oxaspiro[4.5]deca-3,7-dien-6-yl]propanoate
PubChem CID171351206
Molecular FormulaC23H38O4
Molecular Weight378.55 g/mol
Exact Mass378.28
IUPAC Name[(3S)-3-hydroxyhexyl] 3-[(5R,6R,10R)-2-ethyl-2,6,10-trimethyl-1-oxaspiro[4.5]deca-3,7-dien-6-yl]propanoate
SMILESCCC[C@H](O)CCOC(=O)CC[C@]1(C)C=CC[C@@H](C)[C@@]12C=CC(C)(CC)O2
InChIInChI=1S/C23H38O4/c1-6-9-19(24)12-17-26-20(25)11-14-21(4)13-8-10-18(3)23(21)16-15-22(5,7-2)27-23/h8,13,15-16,18-19,24H,6-7,9-12,14,17H2,1-5H3/t18-,19+,21+,22?,23+/m1/s1
InChIKeyXSCKNDBYCFZPBU-OZRCOERDSA-N
XLogP4.96
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.55
LogP ≤ 54.96
H-Bond Donors ≤ 51
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 [(3S)-3-hydroxyhexyl] 3-[(5R,6R,10R)-2-ethyl-2,6,10-trimethyl-1-oxaspiro[4.5]deca-3,7-dien-6-yl]propanoate?
The IUPAC name of [(3S)-3-hydroxyhexyl] 3-[(5R,6R,10R)-2-ethyl-2,6,10-trimethyl-1-oxaspiro[4.5]deca-3,7-dien-6-yl]propanoate (CID 171351206) is [(3S)-3-hydroxyhexyl] 3-[(5R,6R,10R)-2-ethyl-2,6,10-trimethyl-1-oxaspiro[4.5]deca-3,7-dien-6-yl]propanoate.
What is the SMILES notation for [(3S)-3-hydroxyhexyl] 3-[(5R,6R,10R)-2-ethyl-2,6,10-trimethyl-1-oxaspiro[4.5]deca-3,7-dien-6-yl]propanoate?
The canonical SMILES for [(3S)-3-hydroxyhexyl] 3-[(5R,6R,10R)-2-ethyl-2,6,10-trimethyl-1-oxaspiro[4.5]deca-3,7-dien-6-yl]propanoate is CCC[C@H](O)CCOC(=O)CC[C@]1(C)C=CC[C@@H](C)[C@@]12C=CC(C)(CC)O2.
What is the InChIKey of [(3S)-3-hydroxyhexyl] 3-[(5R,6R,10R)-2-ethyl-2,6,10-trimethyl-1-oxaspiro[4.5]deca-3,7-dien-6-yl]propanoate?
The InChIKey is XSCKNDBYCFZPBU-OZRCOERDSA-N. The full InChI is InChI=1S/C23H38O4/c1-6-9-19(24)12-17-26-20(25)11-14-21(4)13-8-10-18(3)23(21)16-15-22(5,7-2)27-23/h8,13,15-16,18-19,24H,6-7,9-12,14,17H2,1-5H3/t18-,19+,21+,22?,23+/m1/s1.
What are the key properties of [(3S)-3-hydroxyhexyl] 3-[(5R,6R,10R)-2-ethyl-2,6,10-trimethyl-1-oxaspiro[4.5]deca-3,7-dien-6-yl]propanoate?
[(3S)-3-hydroxyhexyl] 3-[(5R,6R,10R)-2-ethyl-2,6,10-trimethyl-1-oxaspiro[4.5]deca-3,7-dien-6-yl]propanoate has a molecular weight of 378.55 g/mol, XLogP of 4.96, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-hydroxyhexyl] 3-[(5R,6R,10R)-2-ethyl-2,6,10-trimethyl-1-oxaspiro[4.5]deca-3,7-dien-6-yl]propanoate is sourced from PubChem (CID 171351206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).