(1S,3R,4R,8S,11S,12R)-12-(methoxymethyl)-4,8,15,15-tetramethyltricyclo[9.3.1.03,8]pentadecane

C21H38O — CID 174755013

IUPAC(1S,3R,4R,8S,11S,12R)-12-(methoxymethyl)-4,8,15,15-tetramethyltricyclo[9.3.1.03,8]pentadecane
SMILESCOC[C@@H]1CC[C@H]2C[C@@H]3[C@H](C)CCC[C@@]3(C)CC[C@@H]1C2(C)C
InChIInChI=1S/C21H38O/c1-15-7-6-11-21(4)12-10-18-16(14-22-5)8-9-17(13-19(15)21)20(18,2)3/h15-19H,6-14H2,1-5H3/t15-,16+,17+,18+,19-,21+/m1/s1
InChIKeyUHSBYYBKKCYRFQ-CJGWPVQMSA-N
MW306.53 g/mol
LogP5.93
Rot. Bonds2

About (1S,3R,4R,8S,11S,12R)-12-(methoxymethyl)-4,8,15,15-tetramethyltricyclo[9.3.1.03,8]pentadecane

(1S,3R,4R,8S,11S,12R)-12-(methoxymethyl)-4,8,15,15-tetramethyltricyclo[9.3.1.03,8]pentadecane (PubChem CID 174755013) has the molecular formula C21H38O and a molecular weight of 306.53 g/mol. Its IUPAC name is (1S,3R,4R,8S,11S,12R)-12-(methoxymethyl)-4,8,15,15-tetramethyltricyclo[9.3.1.03,8]pentadecane.

Molecular Properties

Compound Name(1S,3R,4R,8S,11S,12R)-12-(methoxymethyl)-4,8,15,15-tetramethyltricyclo[9.3.1.03,8]pentadecane
PubChem CID174755013
Molecular FormulaC21H38O
Molecular Weight306.53 g/mol
Exact Mass306.29
IUPAC Name(1S,3R,4R,8S,11S,12R)-12-(methoxymethyl)-4,8,15,15-tetramethyltricyclo[9.3.1.03,8]pentadecane
SMILESCOC[C@@H]1CC[C@H]2C[C@@H]3[C@H](C)CCC[C@@]3(C)CC[C@@H]1C2(C)C
InChIInChI=1S/C21H38O/c1-15-7-6-11-21(4)12-10-18-16(14-22-5)8-9-17(13-19(15)21)20(18,2)3/h15-19H,6-14H2,1-5H3/t15-,16+,17+,18+,19-,21+/m1/s1
InChIKeyUHSBYYBKKCYRFQ-CJGWPVQMSA-N
XLogP5.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.53
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,8S,11S,12R)-12-(methoxymethyl)-4,8,15,15-tetramethyltricyclo[9.3.1.03,8]pentadecane?
The IUPAC name of (1S,3R,4R,8S,11S,12R)-12-(methoxymethyl)-4,8,15,15-tetramethyltricyclo[9.3.1.03,8]pentadecane (CID 174755013) is (1S,3R,4R,8S,11S,12R)-12-(methoxymethyl)-4,8,15,15-tetramethyltricyclo[9.3.1.03,8]pentadecane.
What is the SMILES notation for (1S,3R,4R,8S,11S,12R)-12-(methoxymethyl)-4,8,15,15-tetramethyltricyclo[9.3.1.03,8]pentadecane?
The canonical SMILES for (1S,3R,4R,8S,11S,12R)-12-(methoxymethyl)-4,8,15,15-tetramethyltricyclo[9.3.1.03,8]pentadecane is COC[C@@H]1CC[C@H]2C[C@@H]3[C@H](C)CCC[C@@]3(C)CC[C@@H]1C2(C)C.
What is the InChIKey of (1S,3R,4R,8S,11S,12R)-12-(methoxymethyl)-4,8,15,15-tetramethyltricyclo[9.3.1.03,8]pentadecane?
The InChIKey is UHSBYYBKKCYRFQ-CJGWPVQMSA-N. The full InChI is InChI=1S/C21H38O/c1-15-7-6-11-21(4)12-10-18-16(14-22-5)8-9-17(13-19(15)21)20(18,2)3/h15-19H,6-14H2,1-5H3/t15-,16+,17+,18+,19-,21+/m1/s1.
What are the key properties of (1S,3R,4R,8S,11S,12R)-12-(methoxymethyl)-4,8,15,15-tetramethyltricyclo[9.3.1.03,8]pentadecane?
(1S,3R,4R,8S,11S,12R)-12-(methoxymethyl)-4,8,15,15-tetramethyltricyclo[9.3.1.03,8]pentadecane has a molecular weight of 306.53 g/mol, XLogP of 5.93, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R,8S,11S,12R)-12-(methoxymethyl)-4,8,15,15-tetramethyltricyclo[9.3.1.03,8]pentadecane is sourced from PubChem (CID 174755013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).