(1S,3R,4R,8S,11S,12R)-4,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadecane;hydrate

C20H38O — CID 68845775

IUPAC(1S,3R,4R,8S,11S,12R)-4,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadecane;hydrate
SMILESC[C@@H]1CCC[C@@]2(C)CC[C@H]3[C@H](C)CC[C@@H](C[C@H]12)C3(C)C.O
InChIInChI=1S/C20H36.H2O/c1-14-7-6-11-20(5)12-10-17-15(2)8-9-16(13-18(14)20)19(17,3)4;/h14-18H,6-13H2,1-5H3;1H2/t14-,15-,16+,17+,18-,20+;/m1./s1
InChIKeyKWLWTRMQLHGONM-GTHBOGNNSA-N
MW294.52 g/mol
LogP5.48
Rot. Bonds

About (1S,3R,4R,8S,11S,12R)-4,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadecane;hydrate

(1S,3R,4R,8S,11S,12R)-4,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadecane;hydrate (PubChem CID 68845775) has the molecular formula C20H38O and a molecular weight of 294.52 g/mol. Its IUPAC name is (1S,3R,4R,8S,11S,12R)-4,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadecane;hydrate.

Molecular Properties

Compound Name(1S,3R,4R,8S,11S,12R)-4,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadecane;hydrate
PubChem CID68845775
Molecular FormulaC20H38O
Molecular Weight294.52 g/mol
Exact Mass294.29
IUPAC Name(1S,3R,4R,8S,11S,12R)-4,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadecane;hydrate
SMILESC[C@@H]1CCC[C@@]2(C)CC[C@H]3[C@H](C)CC[C@@H](C[C@H]12)C3(C)C.O
InChIInChI=1S/C20H36.H2O/c1-14-7-6-11-20(5)12-10-17-15(2)8-9-16(13-18(14)20)19(17,3)4;/h14-18H,6-13H2,1-5H3;1H2/t14-,15-,16+,17+,18-,20+;/m1./s1
InChIKeyKWLWTRMQLHGONM-GTHBOGNNSA-N
XLogP5.48
TPSA31.50 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.52
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

carbamic acid;(1S,3R,4R,8S,11S,12R)-4,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadecane
CID 66784085
1,1-diethoxyethane;(1S,3R,4R,8S,11S,12R)-4,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadecane
CID 68925708
nitroso hydrogen sulfate;(1S,3R,4R,8S,11S,12R)-4,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadecane
CID 87857014
(1S,3R,4R,8S,11S,12R)-12-(methoxymethyl)-4,8,15,15-tetramethyltricyclo[9.3.1.03,8]pentadecane
CID 174755013
azane;(5R)-2,6,6-trimethylbicyclo[3.1.1]heptane
CID 143055597
(1S,2S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane
CID 6429433
[(1S,3R,4R,8R,11S,12R)-4,12,15,15-tetramethyl-8-tricyclo[9.3.1.03,8]pentadecanyl]methanol
CID 66964570
ethane;(1R,2R,5R)-2,6,6-trimethylbicyclo[3.1.1]heptane
CID 142979197
ethane;(2R,5R)-2,6,6-trimethylbicyclo[3.1.1]heptane
CID 142979252
(1S,3R,4R,8R,11S,12R)-8,12,15,15-tetramethyl-5-oxotricyclo[9.3.1.03,8]pentadecane-4-carbaldehyde
CID 87169566
[(1S,3R,4R,8S,11S,12R)-12-(hydroxymethyl)-8,15,15-trimethyl-4-tricyclo[9.3.1.03,8]pentadecanyl]methanol
CID 66876307
(3R,4aS,5R,8aS)-5,8a-dimethyl-3-propan-2-yl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene
CID 154723915

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,8S,11S,12R)-4,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadecane;hydrate?
The IUPAC name of (1S,3R,4R,8S,11S,12R)-4,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadecane;hydrate (CID 68845775) is (1S,3R,4R,8S,11S,12R)-4,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadecane;hydrate.
What is the SMILES notation for (1S,3R,4R,8S,11S,12R)-4,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadecane;hydrate?
The canonical SMILES for (1S,3R,4R,8S,11S,12R)-4,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadecane;hydrate is C[C@@H]1CCC[C@@]2(C)CC[C@H]3[C@H](C)CC[C@@H](C[C@H]12)C3(C)C.O.
What is the InChIKey of (1S,3R,4R,8S,11S,12R)-4,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadecane;hydrate?
The InChIKey is KWLWTRMQLHGONM-GTHBOGNNSA-N. The full InChI is InChI=1S/C20H36.H2O/c1-14-7-6-11-20(5)12-10-17-15(2)8-9-16(13-18(14)20)19(17,3)4;/h14-18H,6-13H2,1-5H3;1H2/t14-,15-,16+,17+,18-,20+;/m1./s1.
What are the key properties of (1S,3R,4R,8S,11S,12R)-4,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadecane;hydrate?
(1S,3R,4R,8S,11S,12R)-4,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadecane;hydrate has a molecular weight of 294.52 g/mol, XLogP of 5.48, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R,8S,11S,12R)-4,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadecane;hydrate is sourced from PubChem (CID 68845775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).