(1R,2S,7S,10R,12S)-12-[[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]methyl]-2,6,6,10,13-pentamethyl-11-oxatricyclo[8.6.0.02,7]hexadec-13-ene

C30H50O — CID 163191552

IUPAC(1R,2S,7S,10R,12S)-12-[[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]methyl]-2,6,6,10,13-pentamethyl-11-oxatricyclo[8.6.0.02,7]hexadec-13-ene
SMILESC=C1CCCC(C)(C)[C@@H]1C[C@@H]1O[C@]2(C)CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]2CCC=C1C
InChIInChI=1S/C30H50O/c1-21-13-10-16-27(3,4)23(21)20-24-22(2)12-9-14-26-29(7)18-11-17-28(5,6)25(29)15-19-30(26,8)31-24/h12,23-26H,1,9-11,13-20H2,2-8H3/t23-,24+,25+,26-,29+,30-/m1/s1
InChIKeyWJJYXJMPVHUGHS-RXMNIGLBSA-N
MW426.73 g/mol
LogP8.89
Rot. Bonds2

About (1R,2S,7S,10R,12S)-12-[[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]methyl]-2,6,6,10,13-pentamethyl-11-oxatricyclo[8.6.0.02,7]hexadec-13-ene

(1R,2S,7S,10R,12S)-12-[[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]methyl]-2,6,6,10,13-pentamethyl-11-oxatricyclo[8.6.0.02,7]hexadec-13-ene (PubChem CID 163191552) has the molecular formula C30H50O and a molecular weight of 426.73 g/mol. Its IUPAC name is (1R,2S,7S,10R,12S)-12-[[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]methyl]-2,6,6,10,13-pentamethyl-11-oxatricyclo[8.6.0.02,7]hexadec-13-ene.

Molecular Properties

Compound Name(1R,2S,7S,10R,12S)-12-[[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]methyl]-2,6,6,10,13-pentamethyl-11-oxatricyclo[8.6.0.02,7]hexadec-13-ene
PubChem CID163191552
Molecular FormulaC30H50O
Molecular Weight426.73 g/mol
Exact Mass426.39
IUPAC Name(1R,2S,7S,10R,12S)-12-[[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]methyl]-2,6,6,10,13-pentamethyl-11-oxatricyclo[8.6.0.02,7]hexadec-13-ene
SMILESC=C1CCCC(C)(C)[C@@H]1C[C@@H]1O[C@]2(C)CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]2CCC=C1C
InChIInChI=1S/C30H50O/c1-21-13-10-16-27(3,4)23(21)20-24-22(2)12-9-14-26-29(7)18-11-17-28(5,6)25(29)15-19-30(26,8)31-24/h12,23-26H,1,9-11,13-20H2,2-8H3/t23-,24+,25+,26-,29+,30-/m1/s1
InChIKeyWJJYXJMPVHUGHS-RXMNIGLBSA-N
XLogP8.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.73
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2S,7S,10R,12S)-12-[[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]methyl]-2,6,6,10,13-pentamethyl-11-oxatricyclo[8.6.0.02,7]hexadec-13-ene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,7S,10R,12S)-12-[[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]methyl]-2,6,6,10,13-pentamethyl-11-oxatricyclo[8.6.0.02,7]hexadec-13-ene?
The IUPAC name of (1R,2S,7S,10R,12S)-12-[[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]methyl]-2,6,6,10,13-pentamethyl-11-oxatricyclo[8.6.0.02,7]hexadec-13-ene (CID 163191552) is (1R,2S,7S,10R,12S)-12-[[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]methyl]-2,6,6,10,13-pentamethyl-11-oxatricyclo[8.6.0.02,7]hexadec-13-ene.
What is the SMILES notation for (1R,2S,7S,10R,12S)-12-[[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]methyl]-2,6,6,10,13-pentamethyl-11-oxatricyclo[8.6.0.02,7]hexadec-13-ene?
The canonical SMILES for (1R,2S,7S,10R,12S)-12-[[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]methyl]-2,6,6,10,13-pentamethyl-11-oxatricyclo[8.6.0.02,7]hexadec-13-ene is C=C1CCCC(C)(C)[C@@H]1C[C@@H]1O[C@]2(C)CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]2CCC=C1C.
What is the InChIKey of (1R,2S,7S,10R,12S)-12-[[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]methyl]-2,6,6,10,13-pentamethyl-11-oxatricyclo[8.6.0.02,7]hexadec-13-ene?
The InChIKey is WJJYXJMPVHUGHS-RXMNIGLBSA-N. The full InChI is InChI=1S/C30H50O/c1-21-13-10-16-27(3,4)23(21)20-24-22(2)12-9-14-26-29(7)18-11-17-28(5,6)25(29)15-19-30(26,8)31-24/h12,23-26H,1,9-11,13-20H2,2-8H3/t23-,24+,25+,26-,29+,30-/m1/s1.
What are the key properties of (1R,2S,7S,10R,12S)-12-[[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]methyl]-2,6,6,10,13-pentamethyl-11-oxatricyclo[8.6.0.02,7]hexadec-13-ene?
(1R,2S,7S,10R,12S)-12-[[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]methyl]-2,6,6,10,13-pentamethyl-11-oxatricyclo[8.6.0.02,7]hexadec-13-ene has a molecular weight of 426.73 g/mol, XLogP of 8.89, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,7S,10R,12S)-12-[[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]methyl]-2,6,6,10,13-pentamethyl-11-oxatricyclo[8.6.0.02,7]hexadec-13-ene is sourced from PubChem (CID 163191552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).