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

C17H28O4 — CID 101012279

IUPAC(4S,9S)-4,6-dibutyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecane-4,9-diol
SMILESCCCCC1(O)OC2(CCCC)OC3C4CC(C1C42)[C@@H]3O
InChIInChI=1S/C17H28O4/c1-3-5-7-16(19)12-10-9-11-13(12)17(21-16,8-6-4-2)20-15(11)14(10)18/h10-15,18-19H,3-9H2,1-2H3/t10?,11?,12?,13?,14-,15?,16?,17?/m0/s1
InChIKeyRWOUKAZYVFPKPV-TWIUWELCSA-N
MW296.41 g/mol
LogP2.42
Rot. Bonds6

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

(4S,9S)-4,6-dibutyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecane-4,9-diol (PubChem CID 101012279) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is (4S,9S)-4,6-dibutyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecane-4,9-diol.

Molecular Properties

Compound Name(4S,9S)-4,6-dibutyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecane-4,9-diol
PubChem CID101012279
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name(4S,9S)-4,6-dibutyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecane-4,9-diol
SMILESCCCCC1(O)OC2(CCCC)OC3C4CC(C1C42)[C@@H]3O
InChIInChI=1S/C17H28O4/c1-3-5-7-16(19)12-10-9-11-13(12)17(21-16,8-6-4-2)20-15(11)14(10)18/h10-15,18-19H,3-9H2,1-2H3/t10?,11?,12?,13?,14-,15?,16?,17?/m0/s1
InChIKeyRWOUKAZYVFPKPV-TWIUWELCSA-N
XLogP2.42
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
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

Analyze (4S,9S)-4,6-dibutyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecane-4,9-diol with MolForge

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Related Compounds

5,7-Dioxatetracyclo[6.3.0.02,6.03,10]undecan-4-ol
CID 74409132
3,5-Dimethoxy-4-oxatricyclo[5.2.1.0~2,6~]decane-8,9-diol
CID 56698397
5,7-Dioxatetracyclo[6.3.0.02,6.03,10]undecan-9-ol
CID 73999473
(4S,9S)-4,6-dimethyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecane-4,9-diol
CID 101012278
(4S,9S)-6-methyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecane-4,9-diol
CID 101012280
(4S,9S)-6-butyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecane-4,9-diol
CID 101012281
(4S,9S)-6-octyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecane-4,9-diol
CID 101012282
(9S)-6-butyl-9-hydroxy-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-4-one
CID 101012292
(9S)-9-hydroxy-6-octyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-4-one
CID 101012293
(4R,5S)-1-(2-methyl-1,3-dioxolan-2-yl)-5-[[(1R,2S,4S,6S)-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decan-4-yl]oxy]heptan-4-ol
CID 70381084
(4S,5S)-1-(2-methyl-1,3-dioxolan-2-yl)-5-[[(1R,2S,4S,6S)-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decan-4-yl]oxy]heptan-4-ol
CID 70381339
(1S)-1-[(5-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-methylpropane-1,2-diol
CID 71175399

Frequently Asked Questions

What is the IUPAC name of (4S,9S)-4,6-dibutyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecane-4,9-diol?
The IUPAC name of (4S,9S)-4,6-dibutyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecane-4,9-diol (CID 101012279) is (4S,9S)-4,6-dibutyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecane-4,9-diol.
What is the SMILES notation for (4S,9S)-4,6-dibutyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecane-4,9-diol?
The canonical SMILES for (4S,9S)-4,6-dibutyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecane-4,9-diol is CCCCC1(O)OC2(CCCC)OC3C4CC(C1C42)[C@@H]3O.
What is the InChIKey of (4S,9S)-4,6-dibutyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecane-4,9-diol?
The InChIKey is RWOUKAZYVFPKPV-TWIUWELCSA-N. The full InChI is InChI=1S/C17H28O4/c1-3-5-7-16(19)12-10-9-11-13(12)17(21-16,8-6-4-2)20-15(11)14(10)18/h10-15,18-19H,3-9H2,1-2H3/t10?,11?,12?,13?,14-,15?,16?,17?/m0/s1.
What are the key properties of (4S,9S)-4,6-dibutyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecane-4,9-diol?
(4S,9S)-4,6-dibutyl-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, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,9S)-4,6-dibutyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecane-4,9-diol is sourced from PubChem (CID 101012279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).