(1R,3R,6S,11S,12S,15R,16S,21S)-1,3,7,7,11,16,20,20-octamethyl-2-oxapentacyclo[13.8.0.03,12.06,11.016,21]tricosane

C30H52O — CID 163042414

IUPAC(1R,3R,6S,11S,12S,15R,16S,21S)-1,3,7,7,11,16,20,20-octamethyl-2-oxapentacyclo[13.8.0.03,12.06,11.016,21]tricosane
SMILESCC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)O[C@]3(C)CC[C@H]4C(C)(C)CCC[C@]4(C)[C@H]3CC[C@@H]21
InChIInChI=1S/C30H52O/c1-25(2)15-9-17-27(5)21(25)13-19-29(7)23(27)11-12-24-28(6)18-10-16-26(3,4)22(28)14-20-30(24,8)31-29/h21-24H,9-20H2,1-8H3/t21-,22-,23-,24+,27-,28-,29+,30+/m0/s1
InChIKeyWKJQOTFJIQYADY-RWCRFNFNSA-N
MW428.75 g/mol
LogP8.80
Rot. Bonds

About (1R,3R,6S,11S,12S,15R,16S,21S)-1,3,7,7,11,16,20,20-octamethyl-2-oxapentacyclo[13.8.0.03,12.06,11.016,21]tricosane

(1R,3R,6S,11S,12S,15R,16S,21S)-1,3,7,7,11,16,20,20-octamethyl-2-oxapentacyclo[13.8.0.03,12.06,11.016,21]tricosane (PubChem CID 163042414) has the molecular formula C30H52O and a molecular weight of 428.75 g/mol. Its IUPAC name is (1R,3R,6S,11S,12S,15R,16S,21S)-1,3,7,7,11,16,20,20-octamethyl-2-oxapentacyclo[13.8.0.03,12.06,11.016,21]tricosane.

Molecular Properties

Compound Name(1R,3R,6S,11S,12S,15R,16S,21S)-1,3,7,7,11,16,20,20-octamethyl-2-oxapentacyclo[13.8.0.03,12.06,11.016,21]tricosane
PubChem CID163042414
Molecular FormulaC30H52O
Molecular Weight428.75 g/mol
Exact Mass428.40
IUPAC Name(1R,3R,6S,11S,12S,15R,16S,21S)-1,3,7,7,11,16,20,20-octamethyl-2-oxapentacyclo[13.8.0.03,12.06,11.016,21]tricosane
SMILESCC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)O[C@]3(C)CC[C@H]4C(C)(C)CCC[C@]4(C)[C@H]3CC[C@@H]21
InChIInChI=1S/C30H52O/c1-25(2)15-9-17-27(5)21(25)13-19-29(7)23(27)11-12-24-28(6)18-10-16-26(3,4)22(28)14-20-30(24,8)31-29/h21-24H,9-20H2,1-8H3/t21-,22-,23-,24+,27-,28-,29+,30+/m0/s1
InChIKeyWKJQOTFJIQYADY-RWCRFNFNSA-N
XLogP8.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.75
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (1R,3R,6S,11S,12S,15R,16S,21S)-1,3,7,7,11,16,20,20-octamethyl-2-oxapentacyclo[13.8.0.03,12.06,11.016,21]tricosane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,6S,11S,12S,15R,16S,21S)-1,3,7,7,11,16,20,20-octamethyl-2-oxapentacyclo[13.8.0.03,12.06,11.016,21]tricosane?
The IUPAC name of (1R,3R,6S,11S,12S,15R,16S,21S)-1,3,7,7,11,16,20,20-octamethyl-2-oxapentacyclo[13.8.0.03,12.06,11.016,21]tricosane (CID 163042414) is (1R,3R,6S,11S,12S,15R,16S,21S)-1,3,7,7,11,16,20,20-octamethyl-2-oxapentacyclo[13.8.0.03,12.06,11.016,21]tricosane.
What is the SMILES notation for (1R,3R,6S,11S,12S,15R,16S,21S)-1,3,7,7,11,16,20,20-octamethyl-2-oxapentacyclo[13.8.0.03,12.06,11.016,21]tricosane?
The canonical SMILES for (1R,3R,6S,11S,12S,15R,16S,21S)-1,3,7,7,11,16,20,20-octamethyl-2-oxapentacyclo[13.8.0.03,12.06,11.016,21]tricosane is CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)O[C@]3(C)CC[C@H]4C(C)(C)CCC[C@]4(C)[C@H]3CC[C@@H]21.
What is the InChIKey of (1R,3R,6S,11S,12S,15R,16S,21S)-1,3,7,7,11,16,20,20-octamethyl-2-oxapentacyclo[13.8.0.03,12.06,11.016,21]tricosane?
The InChIKey is WKJQOTFJIQYADY-RWCRFNFNSA-N. The full InChI is InChI=1S/C30H52O/c1-25(2)15-9-17-27(5)21(25)13-19-29(7)23(27)11-12-24-28(6)18-10-16-26(3,4)22(28)14-20-30(24,8)31-29/h21-24H,9-20H2,1-8H3/t21-,22-,23-,24+,27-,28-,29+,30+/m0/s1.
What are the key properties of (1R,3R,6S,11S,12S,15R,16S,21S)-1,3,7,7,11,16,20,20-octamethyl-2-oxapentacyclo[13.8.0.03,12.06,11.016,21]tricosane?
(1R,3R,6S,11S,12S,15R,16S,21S)-1,3,7,7,11,16,20,20-octamethyl-2-oxapentacyclo[13.8.0.03,12.06,11.016,21]tricosane has a molecular weight of 428.75 g/mol, XLogP of 8.80, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,6S,11S,12S,15R,16S,21S)-1,3,7,7,11,16,20,20-octamethyl-2-oxapentacyclo[13.8.0.03,12.06,11.016,21]tricosane is sourced from PubChem (CID 163042414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).