(1S,4R,9R,10S,13S,14R,16S)-5,5,9,13-tetramethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecane

C20H32O — CID 163016119

IUPAC(1S,4R,9R,10S,13S,14R,16S)-5,5,9,13-tetramethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecane
SMILESCC1(C)CCC[C@]2(C)[C@@H]1CC[C@]13C[C@](C)(CC[C@@H]21)[C@H]1O[C@H]13
InChIInChI=1S/C20H32O/c1-17(2)8-5-9-19(4)13(17)7-11-20-12-18(3,10-6-14(19)20)15-16(20)21-15/h13-16H,5-12H2,1-4H3/t13-,14+,15+,16-,18+,19-,20+/m1/s1
InChIKeyKDWSLQUUCAGMBE-SZBWWIKHSA-N
MW288.48 g/mol
LogP5.19
Rot. Bonds

About (1S,4R,9R,10S,13S,14R,16S)-5,5,9,13-tetramethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecane

(1S,4R,9R,10S,13S,14R,16S)-5,5,9,13-tetramethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecane (PubChem CID 163016119) has the molecular formula C20H32O and a molecular weight of 288.48 g/mol. Its IUPAC name is (1S,4R,9R,10S,13S,14R,16S)-5,5,9,13-tetramethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecane.

Molecular Properties

Compound Name(1S,4R,9R,10S,13S,14R,16S)-5,5,9,13-tetramethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecane
PubChem CID163016119
Molecular FormulaC20H32O
Molecular Weight288.48 g/mol
Exact Mass288.25
IUPAC Name(1S,4R,9R,10S,13S,14R,16S)-5,5,9,13-tetramethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecane
SMILESCC1(C)CCC[C@]2(C)[C@@H]1CC[C@]13C[C@](C)(CC[C@@H]21)[C@H]1O[C@H]13
InChIInChI=1S/C20H32O/c1-17(2)8-5-9-19(4)13(17)7-11-20-12-18(3,10-6-14(19)20)15-16(20)21-15/h13-16H,5-12H2,1-4H3/t13-,14+,15+,16-,18+,19-,20+/m1/s1
InChIKeyKDWSLQUUCAGMBE-SZBWWIKHSA-N
XLogP5.19
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.48
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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

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Related Compounds

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CID 23254326
(4aS,4bS,8aS,10aR)-4b,8,8,10a-tetramethyl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthrene
CID 162890936
(3aR,9aS,9bS)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran
CID 11107366
(3aS,5aS,9aR,9bS)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran
CID 12838595
(1R,2S,5R,6S,11S,14R,15R,18S,19S,20S)-6,10,10,14,15,20-hexamethyl-21-oxahexacyclo[17.3.2.01,18.02,15.05,14.06,11]tetracosan-20-ol
CID 163040701
2,4b,8,8,10a-pentamethyl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthrene
CID 14264198
(2R,4aR,4bS,8aS,10aR)-2,4b,8,8-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-2,10a-diol
CID 53236772
(4aR,10aS,10bR)-3,3,4a,7,7,10a-hexamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene
CID 134865617
4,4,8,8a-tetramethylspiro[2,3,4a,5,6,8-hexahydro-1H-naphthalene-7,2'-oxirane]
CID 91196169
(1S,6S,9R,10R)-5,5,9-trimethyltricyclo[7.1.1.01,6]undecane-10-carbaldehyde
CID 162898555
sulfane;(4R,10S)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-ol
CID 157284040
(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 (1S,4R,9R,10S,13S,14R,16S)-5,5,9,13-tetramethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecane?
The IUPAC name of (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) is (1S,4R,9R,10S,13S,14R,16S)-5,5,9,13-tetramethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecane.
What is the SMILES notation for (1S,4R,9R,10S,13S,14R,16S)-5,5,9,13-tetramethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecane?
The canonical SMILES for (1S,4R,9R,10S,13S,14R,16S)-5,5,9,13-tetramethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecane is CC1(C)CCC[C@]2(C)[C@@H]1CC[C@]13C[C@](C)(CC[C@@H]21)[C@H]1O[C@H]13.
What is the InChIKey of (1S,4R,9R,10S,13S,14R,16S)-5,5,9,13-tetramethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecane?
The InChIKey is KDWSLQUUCAGMBE-SZBWWIKHSA-N. The full InChI is InChI=1S/C20H32O/c1-17(2)8-5-9-19(4)13(17)7-11-20-12-18(3,10-6-14(19)20)15-16(20)21-15/h13-16H,5-12H2,1-4H3/t13-,14+,15+,16-,18+,19-,20+/m1/s1.
What are the key properties of (1S,4R,9R,10S,13S,14R,16S)-5,5,9,13-tetramethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecane?
(1S,4R,9R,10S,13S,14R,16S)-5,5,9,13-tetramethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecane has a molecular weight of 288.48 g/mol, XLogP of 5.19, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,9R,10S,13S,14R,16S)-5,5,9,13-tetramethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecane is sourced from PubChem (CID 163016119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).