[(1R,4R,9R,10S,13R,14R,16R)-5,5,9-trimethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecan-14-yl]methanol

C20H32O2 — CID 163043375

IUPAC[(1R,4R,9R,10S,13R,14R,16R)-5,5,9-trimethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecan-14-yl]methanol
SMILESCC1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13C[C@@H](CC[C@@H]21)[C@]1(CO)O[C@H]31
InChIInChI=1S/C20H32O2/c1-17(2)8-4-9-18(3)14(17)7-10-19-11-13(5-6-15(18)19)20(12-21)16(19)22-20/h13-16,21H,4-12H2,1-3H3/t13-,14-,15+,16-,18-,19-,20+/m1/s1
InChIKeyMDUONPVFDIFEHU-KSYFULEYSA-N
MW304.47 g/mol
LogP4.16
Rot. Bonds1

About [(1R,4R,9R,10S,13R,14R,16R)-5,5,9-trimethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecan-14-yl]methanol

[(1R,4R,9R,10S,13R,14R,16R)-5,5,9-trimethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecan-14-yl]methanol (PubChem CID 163043375) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is [(1R,4R,9R,10S,13R,14R,16R)-5,5,9-trimethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecan-14-yl]methanol.

Molecular Properties

Compound Name[(1R,4R,9R,10S,13R,14R,16R)-5,5,9-trimethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecan-14-yl]methanol
PubChem CID163043375
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name[(1R,4R,9R,10S,13R,14R,16R)-5,5,9-trimethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecan-14-yl]methanol
SMILESCC1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13C[C@@H](CC[C@@H]21)[C@]1(CO)O[C@H]31
InChIInChI=1S/C20H32O2/c1-17(2)8-4-9-18(3)14(17)7-10-19-11-13(5-6-15(18)19)20(12-21)16(19)22-20/h13-16,21H,4-12H2,1-3H3/t13-,14-,15+,16-,18-,19-,20+/m1/s1
InChIKeyMDUONPVFDIFEHU-KSYFULEYSA-N
XLogP4.16
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1R,4R,9R,10S,13R,14R,16R)-5,5,9-trimethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecan-14-yl]methanol with MolForge

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Related Compounds

(4R,9R,10R,14S)-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-ol
CID 5318783
sulfane;(4R,10S)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-ol
CID 157284040
(1S,4R,9S,10S,13R,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-ol
CID 162952057
(1R,4S,9S,10S,13S,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-ol
CID 22295571
[(1S,2S,4aS,8aR)-1,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl]methanol
CID 154016462
5,5,9,14-tetramethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecane-6,7-diol
CID 131752428
(1S,4R,9R,10S,13S,14R,16S)-5,5,9,13-tetramethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecane
CID 163016119
(1S,4R,9R,10R,13R,14R)-14-(chloromethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-ol
CID 101021524
3,4a,7,7,10a-pentamethyl-1,2,3,5,6,6a,8,9,10,10b-decahydrobenzo[f]chromene
CID 619276
(4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-1,2,3,5,6,6a,8,9,10,10b-decahydrobenzo[f]chromene
CID 15600013
(1'R,2S,4'S,5'R,9'S,10'S,13'R,15'R)-15'-acetyloxy-5',9'-dimethylspiro[oxirane-2,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]-5'-carboxylic acid
CID 162870446
(1S,4R,9R,10S,13S,16R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-16-ol
CID 162975751

Frequently Asked Questions

What is the IUPAC name of [(1R,4R,9R,10S,13R,14R,16R)-5,5,9-trimethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecan-14-yl]methanol?
The IUPAC name of [(1R,4R,9R,10S,13R,14R,16R)-5,5,9-trimethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecan-14-yl]methanol (CID 163043375) is [(1R,4R,9R,10S,13R,14R,16R)-5,5,9-trimethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecan-14-yl]methanol.
What is the SMILES notation for [(1R,4R,9R,10S,13R,14R,16R)-5,5,9-trimethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecan-14-yl]methanol?
The canonical SMILES for [(1R,4R,9R,10S,13R,14R,16R)-5,5,9-trimethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecan-14-yl]methanol is CC1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13C[C@@H](CC[C@@H]21)[C@]1(CO)O[C@H]31.
What is the InChIKey of [(1R,4R,9R,10S,13R,14R,16R)-5,5,9-trimethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecan-14-yl]methanol?
The InChIKey is MDUONPVFDIFEHU-KSYFULEYSA-N. The full InChI is InChI=1S/C20H32O2/c1-17(2)8-4-9-18(3)14(17)7-10-19-11-13(5-6-15(18)19)20(12-21)16(19)22-20/h13-16,21H,4-12H2,1-3H3/t13-,14-,15+,16-,18-,19-,20+/m1/s1.
What are the key properties of [(1R,4R,9R,10S,13R,14R,16R)-5,5,9-trimethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecan-14-yl]methanol?
[(1R,4R,9R,10S,13R,14R,16R)-5,5,9-trimethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecan-14-yl]methanol has a molecular weight of 304.47 g/mol, XLogP of 4.16, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R,9R,10S,13R,14R,16R)-5,5,9-trimethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecan-14-yl]methanol is sourced from PubChem (CID 163043375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).