(1S,2S,7R,10R,12S)-2,6,6,10,12-pentamethyltetracyclo[10.2.1.01,10.02,7]pentadecan-11-one

C20H32O — CID 98136961

IUPAC(1S,2S,7R,10R,12S)-2,6,6,10,12-pentamethyltetracyclo[10.2.1.01,10.02,7]pentadecan-11-one
SMILESCC1(C)CCC[C@@]2(C)[C@@H]1CC[C@@]1(C)C(=O)[C@@]3(C)CC[C@@]12C3
InChIInChI=1S/C20H32O/c1-16(2)8-6-9-18(4)14(16)7-10-19(5)15(21)17(3)11-12-20(18,19)13-17/h14H,6-13H2,1-5H3/t14-,17+,18+,19+,20+/m1/s1
InChIKeyKQWRECMMRGLTCH-SSRYDLFMSA-N
MW288.47 g/mol
LogP5.38
Rot. Bonds

About (1S,2S,7R,10R,12S)-2,6,6,10,12-pentamethyltetracyclo[10.2.1.01,10.02,7]pentadecan-11-one

(1S,2S,7R,10R,12S)-2,6,6,10,12-pentamethyltetracyclo[10.2.1.01,10.02,7]pentadecan-11-one (PubChem CID 98136961) has the molecular formula C20H32O and a molecular weight of 288.47 g/mol. Its IUPAC name is (1S,2S,7R,10R,12S)-2,6,6,10,12-pentamethyltetracyclo[10.2.1.01,10.02,7]pentadecan-11-one.

Molecular Properties

Compound Name(1S,2S,7R,10R,12S)-2,6,6,10,12-pentamethyltetracyclo[10.2.1.01,10.02,7]pentadecan-11-one
PubChem CID98136961
Molecular FormulaC20H32O
Molecular Weight288.47 g/mol
Exact Mass288.25
IUPAC Name(1S,2S,7R,10R,12S)-2,6,6,10,12-pentamethyltetracyclo[10.2.1.01,10.02,7]pentadecan-11-one
SMILESCC1(C)CCC[C@@]2(C)[C@@H]1CC[C@@]1(C)C(=O)[C@@]3(C)CC[C@@]12C3
InChIInChI=1S/C20H32O/c1-16(2)8-6-9-18(4)14(16)7-10-19(5)15(21)17(3)11-12-20(18,19)13-17/h14H,6-13H2,1-5H3/t14-,17+,18+,19+,20+/m1/s1
InChIKeyKQWRECMMRGLTCH-SSRYDLFMSA-N
XLogP5.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.47
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (1S,2S,7R,10R,12S)-2,6,6,10,12-pentamethyltetracyclo[10.2.1.01,10.02,7]pentadecan-11-one with MolForge

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Related Compounds

(1S,2S,7S,10R,11S,12R)-2,6,6,10,12-pentamethyltetracyclo[10.2.1.01,10.02,7]pentadecan-11-ol
CID 7002179
(1S,2S,7S,13R)-2,6,6,13-tetramethyltetracyclo[11.2.1.01,10.02,7]hexadec-10-en-12-one
CID 15547291
(4aS,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one
CID 11041651
2,6,8,8-tetramethyltricyclo[5.2.2.01,6]undecan-2-ol
CID 538946
(3aR,5aS,9aS,9bR)-9b-fluoro-3a-hydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one
CID 46218502
(1R,4S)-3,3-dibromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 825790
methane;bis((1R,9R,13R)-5,5,9,13-tetramethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane)
CID 158642735
2-hydroxy-1-(2-hydroxyethyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carbaldehyde
CID 155249953
(8aS)-5,5,8a-trimethyl-1-methylidene-3,4,4a,6,7,8-hexahydronaphthalen-2-one
CID 10703503
(1R,2R,4aS,8aS)-1-(hydroxymethyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalene-1,2-diol
CID 11219065
2,6,6,10,11-pentamethyl-14-oxatetracyclo[9.2.1.01,10.02,7]tetradecane
CID 539256
3a,6,6,9a-tetramethyl-1,2,4,5,5a,7,8,9-octahydrobenzo[e][1]benzofuran-9b-ol
CID 57019683

Frequently Asked Questions

What is the IUPAC name of (1S,2S,7R,10R,12S)-2,6,6,10,12-pentamethyltetracyclo[10.2.1.01,10.02,7]pentadecan-11-one?
The IUPAC name of (1S,2S,7R,10R,12S)-2,6,6,10,12-pentamethyltetracyclo[10.2.1.01,10.02,7]pentadecan-11-one (CID 98136961) is (1S,2S,7R,10R,12S)-2,6,6,10,12-pentamethyltetracyclo[10.2.1.01,10.02,7]pentadecan-11-one.
What is the SMILES notation for (1S,2S,7R,10R,12S)-2,6,6,10,12-pentamethyltetracyclo[10.2.1.01,10.02,7]pentadecan-11-one?
The canonical SMILES for (1S,2S,7R,10R,12S)-2,6,6,10,12-pentamethyltetracyclo[10.2.1.01,10.02,7]pentadecan-11-one is CC1(C)CCC[C@@]2(C)[C@@H]1CC[C@@]1(C)C(=O)[C@@]3(C)CC[C@@]12C3.
What is the InChIKey of (1S,2S,7R,10R,12S)-2,6,6,10,12-pentamethyltetracyclo[10.2.1.01,10.02,7]pentadecan-11-one?
The InChIKey is KQWRECMMRGLTCH-SSRYDLFMSA-N. The full InChI is InChI=1S/C20H32O/c1-16(2)8-6-9-18(4)14(16)7-10-19(5)15(21)17(3)11-12-20(18,19)13-17/h14H,6-13H2,1-5H3/t14-,17+,18+,19+,20+/m1/s1.
What are the key properties of (1S,2S,7R,10R,12S)-2,6,6,10,12-pentamethyltetracyclo[10.2.1.01,10.02,7]pentadecan-11-one?
(1S,2S,7R,10R,12S)-2,6,6,10,12-pentamethyltetracyclo[10.2.1.01,10.02,7]pentadecan-11-one has a molecular weight of 288.47 g/mol, XLogP of 5.38, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,7R,10R,12S)-2,6,6,10,12-pentamethyltetracyclo[10.2.1.01,10.02,7]pentadecan-11-one is sourced from PubChem (CID 98136961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).