(1S,4S,9S,12S)-2,3,17-trioxatetracyclo[7.7.1.01,12.04,9]heptadecan-4-ol

C14H22O4 — CID 11821135

IUPAC(1S,4S,9S,12S)-2,3,17-trioxatetracyclo[7.7.1.01,12.04,9]heptadecan-4-ol
SMILESO[C@]12CCCC[C@]13CC[C@@H]1CCCC[C@@]1(OO2)O3
InChIInChI=1S/C14H22O4/c15-14-9-4-3-7-12(14)10-6-11-5-1-2-8-13(11,16-12)17-18-14/h11,15H,1-10H2/t11-,12-,13-,14-/m0/s1
InChIKeyALBFSBSHWPNRND-XUXIUFHCSA-N
MW254.33 g/mol
LogP2.65
Rot. Bonds

About (1S,4S,9S,12S)-2,3,17-trioxatetracyclo[7.7.1.01,12.04,9]heptadecan-4-ol

(1S,4S,9S,12S)-2,3,17-trioxatetracyclo[7.7.1.01,12.04,9]heptadecan-4-ol (PubChem CID 11821135) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is (1S,4S,9S,12S)-2,3,17-trioxatetracyclo[7.7.1.01,12.04,9]heptadecan-4-ol.

Molecular Properties

Compound Name(1S,4S,9S,12S)-2,3,17-trioxatetracyclo[7.7.1.01,12.04,9]heptadecan-4-ol
PubChem CID11821135
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name(1S,4S,9S,12S)-2,3,17-trioxatetracyclo[7.7.1.01,12.04,9]heptadecan-4-ol
SMILESO[C@]12CCCC[C@]13CC[C@@H]1CCCC[C@@]1(OO2)O3
InChIInChI=1S/C14H22O4/c15-14-9-4-3-7-12(14)10-6-11-5-1-2-8-13(11,16-12)17-18-14/h11,15H,1-10H2/t11-,12-,13-,14-/m0/s1
InChIKeyALBFSBSHWPNRND-XUXIUFHCSA-N
XLogP2.65
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,4S,9S,12S)-2,3,17-trioxatetracyclo[7.7.1.01,12.04,9]heptadecan-4-ol with MolForge

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Related Compounds

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CID 40507554
21,22-dioxahexacyclo[12.7.1.01,6.07,15.09,14.015,20]docosan-20-ol
CID 10903243
(1S,6R,9R)-13-oxatricyclo[7.3.1.01,6]tridecan-9-ol
CID 15828396
4-methyl-1,2-dioxaspiro[2.5]octane
CID 15728156
(3aS)-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol
CID 102059632
(1S,18R,21S)-19,20-dioxahexacyclo[9.8.2.01,6.08,18.08,21.013,18]henicosan-21-ol
CID 18397760
(1S,6R,8S,11R,13S,18S,21S)-19,20-dioxahexacyclo[9.8.2.01,6.08,18.08,21.013,18]henicosan-21-ol
CID 98064522
6-tert-butyl-7,8-dioxabicyclo[4.2.0]octan-1-ol
CID 141404293
7-oxabicyclo[4.1.0]heptan-1-ol
CID 12599618
(4aR,8aR)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol
CID 6936934
(1S,6S,8R,12S,14S,19R,22R)-20,21-dioxahexacyclo[10.8.2.01,6.08,19.08,22.014,19]docosan-22-ol
CID 129445496
2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol chloride
CID 44665065

Frequently Asked Questions

What is the IUPAC name of (1S,4S,9S,12S)-2,3,17-trioxatetracyclo[7.7.1.01,12.04,9]heptadecan-4-ol?
The IUPAC name of (1S,4S,9S,12S)-2,3,17-trioxatetracyclo[7.7.1.01,12.04,9]heptadecan-4-ol (CID 11821135) is (1S,4S,9S,12S)-2,3,17-trioxatetracyclo[7.7.1.01,12.04,9]heptadecan-4-ol.
What is the SMILES notation for (1S,4S,9S,12S)-2,3,17-trioxatetracyclo[7.7.1.01,12.04,9]heptadecan-4-ol?
The canonical SMILES for (1S,4S,9S,12S)-2,3,17-trioxatetracyclo[7.7.1.01,12.04,9]heptadecan-4-ol is O[C@]12CCCC[C@]13CC[C@@H]1CCCC[C@@]1(OO2)O3.
What is the InChIKey of (1S,4S,9S,12S)-2,3,17-trioxatetracyclo[7.7.1.01,12.04,9]heptadecan-4-ol?
The InChIKey is ALBFSBSHWPNRND-XUXIUFHCSA-N. The full InChI is InChI=1S/C14H22O4/c15-14-9-4-3-7-12(14)10-6-11-5-1-2-8-13(11,16-12)17-18-14/h11,15H,1-10H2/t11-,12-,13-,14-/m0/s1.
What are the key properties of (1S,4S,9S,12S)-2,3,17-trioxatetracyclo[7.7.1.01,12.04,9]heptadecan-4-ol?
(1S,4S,9S,12S)-2,3,17-trioxatetracyclo[7.7.1.01,12.04,9]heptadecan-4-ol has a molecular weight of 254.33 g/mol, XLogP of 2.65, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,9S,12S)-2,3,17-trioxatetracyclo[7.7.1.01,12.04,9]heptadecan-4-ol is sourced from PubChem (CID 11821135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).