[(4S)-6-hydroxy-4-(2-hydroxypropan-2-yl)-7-methylidenecyclodecyl]methyl acetate

C17H30O4 — CID 162820451

IUPAC[(4S)-6-hydroxy-4-(2-hydroxypropan-2-yl)-7-methylidenecyclodecyl]methyl acetate
SMILESC=C1CCCC(COC(C)=O)CC[C@H](C(C)(C)O)CC1O
InChIInChI=1S/C17H30O4/c1-12-6-5-7-14(11-21-13(2)18)8-9-15(10-16(12)19)17(3,4)20/h14-16,19-20H,1,5-11H2,2-4H3/t14?,15-,16?/m0/s1
InChIKeyUIGMOELBQHXNBD-PCKAHOCUSA-N
MW298.42 g/mol
LogP2.82
Rot. Bonds3

About [(4S)-6-hydroxy-4-(2-hydroxypropan-2-yl)-7-methylidenecyclodecyl]methyl acetate

[(4S)-6-hydroxy-4-(2-hydroxypropan-2-yl)-7-methylidenecyclodecyl]methyl acetate (PubChem CID 162820451) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is [(4S)-6-hydroxy-4-(2-hydroxypropan-2-yl)-7-methylidenecyclodecyl]methyl acetate.

Molecular Properties

Compound Name[(4S)-6-hydroxy-4-(2-hydroxypropan-2-yl)-7-methylidenecyclodecyl]methyl acetate
PubChem CID162820451
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Name[(4S)-6-hydroxy-4-(2-hydroxypropan-2-yl)-7-methylidenecyclodecyl]methyl acetate
SMILESC=C1CCCC(COC(C)=O)CC[C@H](C(C)(C)O)CC1O
InChIInChI=1S/C17H30O4/c1-12-6-5-7-14(11-21-13(2)18)8-9-15(10-16(12)19)17(3,4)20/h14-16,19-20H,1,5-11H2,2-4H3/t14?,15-,16?/m0/s1
InChIKeyUIGMOELBQHXNBD-PCKAHOCUSA-N
XLogP2.82
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 52.82
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 [(4S)-6-hydroxy-4-(2-hydroxypropan-2-yl)-7-methylidenecyclodecyl]methyl acetate?
The IUPAC name of [(4S)-6-hydroxy-4-(2-hydroxypropan-2-yl)-7-methylidenecyclodecyl]methyl acetate (CID 162820451) is [(4S)-6-hydroxy-4-(2-hydroxypropan-2-yl)-7-methylidenecyclodecyl]methyl acetate.
What is the SMILES notation for [(4S)-6-hydroxy-4-(2-hydroxypropan-2-yl)-7-methylidenecyclodecyl]methyl acetate?
The canonical SMILES for [(4S)-6-hydroxy-4-(2-hydroxypropan-2-yl)-7-methylidenecyclodecyl]methyl acetate is C=C1CCCC(COC(C)=O)CC[C@H](C(C)(C)O)CC1O.
What is the InChIKey of [(4S)-6-hydroxy-4-(2-hydroxypropan-2-yl)-7-methylidenecyclodecyl]methyl acetate?
The InChIKey is UIGMOELBQHXNBD-PCKAHOCUSA-N. The full InChI is InChI=1S/C17H30O4/c1-12-6-5-7-14(11-21-13(2)18)8-9-15(10-16(12)19)17(3,4)20/h14-16,19-20H,1,5-11H2,2-4H3/t14?,15-,16?/m0/s1.
What are the key properties of [(4S)-6-hydroxy-4-(2-hydroxypropan-2-yl)-7-methylidenecyclodecyl]methyl acetate?
[(4S)-6-hydroxy-4-(2-hydroxypropan-2-yl)-7-methylidenecyclodecyl]methyl acetate has a molecular weight of 298.42 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-6-hydroxy-4-(2-hydroxypropan-2-yl)-7-methylidenecyclodecyl]methyl acetate is sourced from PubChem (CID 162820451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).