(1S,2S,7S,10S,12R,14S)-2,6,6,10,14-pentamethyl-13-oxatetracyclo[8.6.0.02,7.012,14]hexadecane

C20H34O — CID 11580150

IUPAC(1S,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)[C@H]1CC[C@@]1(C)C[C@H]3O[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-UXTPAWKISA-N
MW290.49 g/mol
LogP5.58
Rot. Bonds

About (1S,2S,7S,10S,12R,14S)-2,6,6,10,14-pentamethyl-13-oxatetracyclo[8.6.0.02,7.012,14]hexadecane

(1S,2S,7S,10S,12R,14S)-2,6,6,10,14-pentamethyl-13-oxatetracyclo[8.6.0.02,7.012,14]hexadecane (PubChem CID 11580150) has the molecular formula C20H34O and a molecular weight of 290.49 g/mol. Its IUPAC name is (1S,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(1S,2S,7S,10S,12R,14S)-2,6,6,10,14-pentamethyl-13-oxatetracyclo[8.6.0.02,7.012,14]hexadecane
PubChem CID11580150
Molecular FormulaC20H34O
Molecular Weight290.49 g/mol
Exact Mass290.26
IUPAC Name(1S,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)[C@H]1CC[C@@]1(C)C[C@H]3O[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-UXTPAWKISA-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 (1S,2S,7S,10S,12R,14S)-2,6,6,10,14-pentamethyl-13-oxatetracyclo[8.6.0.02,7.012,14]hexadecane with MolForge

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CID 162861341
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Frequently Asked Questions

What is the IUPAC name of (1S,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 (1S,2S,7S,10S,12R,14S)-2,6,6,10,14-pentamethyl-13-oxatetracyclo[8.6.0.02,7.012,14]hexadecane (CID 11580150) is (1S,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 (1S,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 (1S,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)[C@H]1CC[C@@]1(C)C[C@H]3O[C@@]3(C)CC[C@@H]12.
What is the InChIKey of (1S,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-UXTPAWKISA-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 (1S,2S,7S,10S,12R,14S)-2,6,6,10,14-pentamethyl-13-oxatetracyclo[8.6.0.02,7.012,14]hexadecane?
(1S,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 (1S,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 11580150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).