(4S,9S)-6-octyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecane-4,9-diol

C17H28O4 — CID 101012282

IUPAC(4S,9S)-6-octyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecane-4,9-diol
SMILESCCCCCCCCC12OC(O)C3C4CC(C(O1)[C@H]4O)C32
InChIInChI=1S/C17H28O4/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/h10-16,18-19H,2-9H2,1H3/t10?,11?,12?,13?,14-,15?,16?,17?/m0/s1
InChIKeyDPRMTUAUMKGVGW-TWIUWELCSA-N
MW296.41 g/mol
LogP2.42
Rot. Bonds7

About (4S,9S)-6-octyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecane-4,9-diol

(4S,9S)-6-octyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecane-4,9-diol (PubChem CID 101012282) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is (4S,9S)-6-octyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecane-4,9-diol.

Molecular Properties

Compound Name(4S,9S)-6-octyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecane-4,9-diol
PubChem CID101012282
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name(4S,9S)-6-octyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecane-4,9-diol
SMILESCCCCCCCCC12OC(O)C3C4CC(C(O1)[C@H]4O)C32
InChIInChI=1S/C17H28O4/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/h10-16,18-19H,2-9H2,1H3/t10?,11?,12?,13?,14-,15?,16?,17?/m0/s1
InChIKeyDPRMTUAUMKGVGW-TWIUWELCSA-N
XLogP2.42
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.42
H-Bond Donors ≤ 52
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 (4S,9S)-6-octyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecane-4,9-diol?
The IUPAC name of (4S,9S)-6-octyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecane-4,9-diol (CID 101012282) is (4S,9S)-6-octyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecane-4,9-diol.
What is the SMILES notation for (4S,9S)-6-octyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecane-4,9-diol?
The canonical SMILES for (4S,9S)-6-octyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecane-4,9-diol is CCCCCCCCC12OC(O)C3C4CC(C(O1)[C@H]4O)C32.
What is the InChIKey of (4S,9S)-6-octyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecane-4,9-diol?
The InChIKey is DPRMTUAUMKGVGW-TWIUWELCSA-N. The full InChI is InChI=1S/C17H28O4/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/h10-16,18-19H,2-9H2,1H3/t10?,11?,12?,13?,14-,15?,16?,17?/m0/s1.
What are the key properties of (4S,9S)-6-octyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecane-4,9-diol?
(4S,9S)-6-octyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecane-4,9-diol has a molecular weight of 296.41 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,9S)-6-octyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecane-4,9-diol is sourced from PubChem (CID 101012282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).