(1S,3S,4S,6S,7R,8R,12S)-12-(1,3-dihydroxypropan-2-yl)-4-ethyl-1,8-dimethyltricyclo[9.3.0.03,7]tetradec-10-ene-6,8-diol

C21H36O4 — CID 163188394

IUPAC(1S,3S,4S,6S,7R,8R,12S)-12-(1,3-dihydroxypropan-2-yl)-4-ethyl-1,8-dimethyltricyclo[9.3.0.03,7]tetradec-10-ene-6,8-diol
SMILESCC[C@H]1C[C@H](O)[C@H]2[C@H]1C[C@]1(C)CC[C@@H](C(CO)CO)C1=CC[C@@]2(C)O
InChIInChI=1S/C21H36O4/c1-4-13-9-18(24)19-16(13)10-20(2)7-5-15(14(11-22)12-23)17(20)6-8-21(19,3)25/h6,13-16,18-19,22-25H,4-5,7-12H2,1-3H3/t13-,15-,16-,18-,19+,20-,21+/m0/s1
InChIKeyOHNVMRBSEQNCQL-SYSZDRCDSA-N
MW352.52 g/mol
LogP2.50
Rot. Bonds4

About (1S,3S,4S,6S,7R,8R,12S)-12-(1,3-dihydroxypropan-2-yl)-4-ethyl-1,8-dimethyltricyclo[9.3.0.03,7]tetradec-10-ene-6,8-diol

(1S,3S,4S,6S,7R,8R,12S)-12-(1,3-dihydroxypropan-2-yl)-4-ethyl-1,8-dimethyltricyclo[9.3.0.03,7]tetradec-10-ene-6,8-diol (PubChem CID 163188394) has the molecular formula C21H36O4 and a molecular weight of 352.52 g/mol. Its IUPAC name is (1S,3S,4S,6S,7R,8R,12S)-12-(1,3-dihydroxypropan-2-yl)-4-ethyl-1,8-dimethyltricyclo[9.3.0.03,7]tetradec-10-ene-6,8-diol.

Molecular Properties

Compound Name(1S,3S,4S,6S,7R,8R,12S)-12-(1,3-dihydroxypropan-2-yl)-4-ethyl-1,8-dimethyltricyclo[9.3.0.03,7]tetradec-10-ene-6,8-diol
PubChem CID163188394
Molecular FormulaC21H36O4
Molecular Weight352.52 g/mol
Exact Mass352.26
IUPAC Name(1S,3S,4S,6S,7R,8R,12S)-12-(1,3-dihydroxypropan-2-yl)-4-ethyl-1,8-dimethyltricyclo[9.3.0.03,7]tetradec-10-ene-6,8-diol
SMILESCC[C@H]1C[C@H](O)[C@H]2[C@H]1C[C@]1(C)CC[C@@H](C(CO)CO)C1=CC[C@@]2(C)O
InChIInChI=1S/C21H36O4/c1-4-13-9-18(24)19-16(13)10-20(2)7-5-15(14(11-22)12-23)17(20)6-8-21(19,3)25/h6,13-16,18-19,22-25H,4-5,7-12H2,1-3H3/t13-,15-,16-,18-,19+,20-,21+/m0/s1
InChIKeyOHNVMRBSEQNCQL-SYSZDRCDSA-N
XLogP2.50
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.52
LogP ≤ 52.50
H-Bond Donors ≤ 54
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 (1S,3S,4S,6S,7R,8R,12S)-12-(1,3-dihydroxypropan-2-yl)-4-ethyl-1,8-dimethyltricyclo[9.3.0.03,7]tetradec-10-ene-6,8-diol?
The IUPAC name of (1S,3S,4S,6S,7R,8R,12S)-12-(1,3-dihydroxypropan-2-yl)-4-ethyl-1,8-dimethyltricyclo[9.3.0.03,7]tetradec-10-ene-6,8-diol (CID 163188394) is (1S,3S,4S,6S,7R,8R,12S)-12-(1,3-dihydroxypropan-2-yl)-4-ethyl-1,8-dimethyltricyclo[9.3.0.03,7]tetradec-10-ene-6,8-diol.
What is the SMILES notation for (1S,3S,4S,6S,7R,8R,12S)-12-(1,3-dihydroxypropan-2-yl)-4-ethyl-1,8-dimethyltricyclo[9.3.0.03,7]tetradec-10-ene-6,8-diol?
The canonical SMILES for (1S,3S,4S,6S,7R,8R,12S)-12-(1,3-dihydroxypropan-2-yl)-4-ethyl-1,8-dimethyltricyclo[9.3.0.03,7]tetradec-10-ene-6,8-diol is CC[C@H]1C[C@H](O)[C@H]2[C@H]1C[C@]1(C)CC[C@@H](C(CO)CO)C1=CC[C@@]2(C)O.
What is the InChIKey of (1S,3S,4S,6S,7R,8R,12S)-12-(1,3-dihydroxypropan-2-yl)-4-ethyl-1,8-dimethyltricyclo[9.3.0.03,7]tetradec-10-ene-6,8-diol?
The InChIKey is OHNVMRBSEQNCQL-SYSZDRCDSA-N. The full InChI is InChI=1S/C21H36O4/c1-4-13-9-18(24)19-16(13)10-20(2)7-5-15(14(11-22)12-23)17(20)6-8-21(19,3)25/h6,13-16,18-19,22-25H,4-5,7-12H2,1-3H3/t13-,15-,16-,18-,19+,20-,21+/m0/s1.
What are the key properties of (1S,3S,4S,6S,7R,8R,12S)-12-(1,3-dihydroxypropan-2-yl)-4-ethyl-1,8-dimethyltricyclo[9.3.0.03,7]tetradec-10-ene-6,8-diol?
(1S,3S,4S,6S,7R,8R,12S)-12-(1,3-dihydroxypropan-2-yl)-4-ethyl-1,8-dimethyltricyclo[9.3.0.03,7]tetradec-10-ene-6,8-diol has a molecular weight of 352.52 g/mol, XLogP of 2.50, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S,6S,7R,8R,12S)-12-(1,3-dihydroxypropan-2-yl)-4-ethyl-1,8-dimethyltricyclo[9.3.0.03,7]tetradec-10-ene-6,8-diol is sourced from PubChem (CID 163188394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).