(9S)-9-hydroxy-6-octyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-4-one

C17H26O4 — CID 101012293

IUPAC(9S)-9-hydroxy-6-octyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-4-one
SMILESCCCCCCCCC12OC(=O)C3C4CC(C(O1)[C@H]4O)C32
InChIInChI=1S/C17H26O4/c1-2-3-4-5-6-7-8-17-13-11-9-10(12(13)16(19)21-17)14(18)15(11)20-17/h10-15,18H,2-9H2,1H3/t10?,11?,12?,13?,14-,15?,17?/m0/s1
InChIKeyZHEMNTROSGNNOC-IDQDBYOESA-N
MW294.39 g/mol
LogP2.63
Rot. Bonds7

About (9S)-9-hydroxy-6-octyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-4-one

(9S)-9-hydroxy-6-octyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-4-one (PubChem CID 101012293) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is (9S)-9-hydroxy-6-octyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-4-one.

Molecular Properties

Compound Name(9S)-9-hydroxy-6-octyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-4-one
PubChem CID101012293
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Name(9S)-9-hydroxy-6-octyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-4-one
SMILESCCCCCCCCC12OC(=O)C3C4CC(C(O1)[C@H]4O)C32
InChIInChI=1S/C17H26O4/c1-2-3-4-5-6-7-8-17-13-11-9-10(12(13)16(19)21-17)14(18)15(11)20-17/h10-15,18H,2-9H2,1H3/t10?,11?,12?,13?,14-,15?,17?/m0/s1
InChIKeyZHEMNTROSGNNOC-IDQDBYOESA-N
XLogP2.63
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (9S)-9-hydroxy-6-octyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-4-one?
The IUPAC name of (9S)-9-hydroxy-6-octyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-4-one (CID 101012293) is (9S)-9-hydroxy-6-octyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-4-one.
What is the SMILES notation for (9S)-9-hydroxy-6-octyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-4-one?
The canonical SMILES for (9S)-9-hydroxy-6-octyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-4-one is CCCCCCCCC12OC(=O)C3C4CC(C(O1)[C@H]4O)C32.
What is the InChIKey of (9S)-9-hydroxy-6-octyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-4-one?
The InChIKey is ZHEMNTROSGNNOC-IDQDBYOESA-N. The full InChI is InChI=1S/C17H26O4/c1-2-3-4-5-6-7-8-17-13-11-9-10(12(13)16(19)21-17)14(18)15(11)20-17/h10-15,18H,2-9H2,1H3/t10?,11?,12?,13?,14-,15?,17?/m0/s1.
What are the key properties of (9S)-9-hydroxy-6-octyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-4-one?
(9S)-9-hydroxy-6-octyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-4-one has a molecular weight of 294.39 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-hydroxy-6-octyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-4-one is sourced from PubChem (CID 101012293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).