(2S,7S,10S,12R,14S)-2,6,6,10,14-pentamethyl-13-oxatetracyclo[8.6.0.02,7.012,14]hexadecane

C20H34O — CID 163195567

IUPAC(2S,7S,10S,12R,14S)-2,6,6,10,14-pentamethyl-13-oxatetracyclo[8.6.0.02,7.012,14]hexadecane
SMILESCC1(C)CCC[C@]2(C)C3CC[C@]4(C)O[C@@H]4C[C@]3(C)CC[C@@H]12
InChIInChI=1S/C20H34O/c1-17(2)9-6-10-19(4)14(17)7-11-18(3)13-16-20(5,21-16)12-8-15(18)19/h14-16H,6-13H2,1-5H3/t14-,15?,16+,18-,19-,20-/m0/s1
InChIKeyXLDXFKILDJRZEE-QWYICFJGSA-N
MW290.49 g/mol
LogP5.58
Rot. Bonds

About (2S,7S,10S,12R,14S)-2,6,6,10,14-pentamethyl-13-oxatetracyclo[8.6.0.02,7.012,14]hexadecane

(2S,7S,10S,12R,14S)-2,6,6,10,14-pentamethyl-13-oxatetracyclo[8.6.0.02,7.012,14]hexadecane (PubChem CID 163195567) has the molecular formula C20H34O and a molecular weight of 290.49 g/mol. Its IUPAC name is (2S,7S,10S,12R,14S)-2,6,6,10,14-pentamethyl-13-oxatetracyclo[8.6.0.02,7.012,14]hexadecane.

Molecular Properties

Compound Name(2S,7S,10S,12R,14S)-2,6,6,10,14-pentamethyl-13-oxatetracyclo[8.6.0.02,7.012,14]hexadecane
PubChem CID163195567
Molecular FormulaC20H34O
Molecular Weight290.49 g/mol
Exact Mass290.26
IUPAC Name(2S,7S,10S,12R,14S)-2,6,6,10,14-pentamethyl-13-oxatetracyclo[8.6.0.02,7.012,14]hexadecane
SMILESCC1(C)CCC[C@]2(C)C3CC[C@]4(C)O[C@@H]4C[C@]3(C)CC[C@@H]12
InChIInChI=1S/C20H34O/c1-17(2)9-6-10-19(4)14(17)7-11-18(3)13-16-20(5,21-16)12-8-15(18)19/h14-16H,6-13H2,1-5H3/t14-,15?,16+,18-,19-,20-/m0/s1
InChIKeyXLDXFKILDJRZEE-QWYICFJGSA-N
XLogP5.58
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.49
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2S,7S,10S,12R,14S)-2,6,6,10,14-pentamethyl-13-oxatetracyclo[8.6.0.02,7.012,14]hexadecane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2S,7S,10S,12R,14S)-2,6,6,10,14-pentamethyl-13-oxatetracyclo[8.6.0.02,7.012,14]hexadecane
CID 11580150
3-Bromobarekoxide
CID 15512039
(1R,2S,7S,10R)-2,6,6,10-tetramethyl-11-oxatricyclo[8.6.0.02,7]hexadecane
CID 46223220
2,6,6,10,14-Pentamethyl-13-oxatetracyclo[8.6.0.02,7.012,14]hexadecane
CID 73018438
(1R,2S,7S,10R,14S)-2,6,6,10,14-pentamethyl-11-oxatricyclo[8.6.0.02,7]hexadecane
CID 90851423
Epoxy eudesmane
CID 129709896
(1aR,3R,4S,4aR,8aS)-3,4,4a-trimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[1,8a-b]oxirene
CID 135040249
(1aS,2R,2aS,6aR,7aR)-1a,2,2a-trimethyl-2,3,4,5,6,6a,7,7a-octahydronaphtho[2,3-b]oxirene
CID 135040278
(2S)-2-[(1aR,4aR,7S,8aR)-4a-methyl-1a,2,3,4,5,6,7,8-octahydro-1H-cyclopropa[j]naphthalen-7-yl]-2-methyloxirane
CID 54603470
(1S,2R,7R,10R,12S,14R)-2,6,6,10,14-pentamethyl-13-oxatetracyclo[8.6.0.02,7.012,14]hexadecane
CID 10017128
(2R,5S,7R,10S,12R,14S)-5-bromo-2,6,6,10,14-pentamethyl-13-oxatetracyclo[8.6.0.02,7.012,14]hexadecane
CID 162861341
(2S)-2-[(1S,2S,4aS,8aS)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-3-[(2R)-butan-2-yl]oxirane
CID 57040728

Frequently Asked Questions

What is the IUPAC name of (2S,7S,10S,12R,14S)-2,6,6,10,14-pentamethyl-13-oxatetracyclo[8.6.0.02,7.012,14]hexadecane?
The IUPAC name of (2S,7S,10S,12R,14S)-2,6,6,10,14-pentamethyl-13-oxatetracyclo[8.6.0.02,7.012,14]hexadecane (CID 163195567) is (2S,7S,10S,12R,14S)-2,6,6,10,14-pentamethyl-13-oxatetracyclo[8.6.0.02,7.012,14]hexadecane.
What is the SMILES notation for (2S,7S,10S,12R,14S)-2,6,6,10,14-pentamethyl-13-oxatetracyclo[8.6.0.02,7.012,14]hexadecane?
The canonical SMILES for (2S,7S,10S,12R,14S)-2,6,6,10,14-pentamethyl-13-oxatetracyclo[8.6.0.02,7.012,14]hexadecane is CC1(C)CCC[C@]2(C)C3CC[C@]4(C)O[C@@H]4C[C@]3(C)CC[C@@H]12.
What is the InChIKey of (2S,7S,10S,12R,14S)-2,6,6,10,14-pentamethyl-13-oxatetracyclo[8.6.0.02,7.012,14]hexadecane?
The InChIKey is XLDXFKILDJRZEE-QWYICFJGSA-N. The full InChI is InChI=1S/C20H34O/c1-17(2)9-6-10-19(4)14(17)7-11-18(3)13-16-20(5,21-16)12-8-15(18)19/h14-16H,6-13H2,1-5H3/t14-,15?,16+,18-,19-,20-/m0/s1.
What are the key properties of (2S,7S,10S,12R,14S)-2,6,6,10,14-pentamethyl-13-oxatetracyclo[8.6.0.02,7.012,14]hexadecane?
(2S,7S,10S,12R,14S)-2,6,6,10,14-pentamethyl-13-oxatetracyclo[8.6.0.02,7.012,14]hexadecane has a molecular weight of 290.49 g/mol, XLogP of 5.58, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7S,10S,12R,14S)-2,6,6,10,14-pentamethyl-13-oxatetracyclo[8.6.0.02,7.012,14]hexadecane is sourced from PubChem (CID 163195567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).