(1S,2S,5S,6S,11S,14S,15R,18S,19S)-6,10,10,14,20,20-hexamethyl-21-oxahexacyclo[17.3.2.01,18.02,15.05,14.06,11]tetracosan-22-one

C29H46O2 — CID 162803091

IUPAC(1S,2S,5S,6S,11S,14S,15R,18S,19S)-6,10,10,14,20,20-hexamethyl-21-oxahexacyclo[17.3.2.01,18.02,15.05,14.06,11]tetracosan-22-one
SMILESCC1(C)CCC[C@]2(C)[C@H]3CC[C@H]4[C@@H](CC[C@H]5[C@@H]6CC[C@]45C(=O)OC6(C)C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C29H46O2/c1-25(2)14-7-15-28(6)22(25)13-16-27(5)19-8-9-20-18-12-17-29(20,21(19)10-11-23(27)28)24(30)31-26(18,3)4/h18-23H,7-17H2,1-6H3/t18-,19+,20-,21-,22-,23-,27-,28-,29+/m0/s1
InChIKeyAIPVGUVDLVEVFN-JDBDVTBCSA-N
MW426.69 g/mol
LogP7.40
Rot. Bonds

About (1S,2S,5S,6S,11S,14S,15R,18S,19S)-6,10,10,14,20,20-hexamethyl-21-oxahexacyclo[17.3.2.01,18.02,15.05,14.06,11]tetracosan-22-one

(1S,2S,5S,6S,11S,14S,15R,18S,19S)-6,10,10,14,20,20-hexamethyl-21-oxahexacyclo[17.3.2.01,18.02,15.05,14.06,11]tetracosan-22-one (PubChem CID 162803091) has the molecular formula C29H46O2 and a molecular weight of 426.69 g/mol. Its IUPAC name is (1S,2S,5S,6S,11S,14S,15R,18S,19S)-6,10,10,14,20,20-hexamethyl-21-oxahexacyclo[17.3.2.01,18.02,15.05,14.06,11]tetracosan-22-one.

Molecular Properties

Compound Name(1S,2S,5S,6S,11S,14S,15R,18S,19S)-6,10,10,14,20,20-hexamethyl-21-oxahexacyclo[17.3.2.01,18.02,15.05,14.06,11]tetracosan-22-one
PubChem CID162803091
Molecular FormulaC29H46O2
Molecular Weight426.69 g/mol
Exact Mass426.35
IUPAC Name(1S,2S,5S,6S,11S,14S,15R,18S,19S)-6,10,10,14,20,20-hexamethyl-21-oxahexacyclo[17.3.2.01,18.02,15.05,14.06,11]tetracosan-22-one
SMILESCC1(C)CCC[C@]2(C)[C@H]3CC[C@H]4[C@@H](CC[C@H]5[C@@H]6CC[C@]45C(=O)OC6(C)C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C29H46O2/c1-25(2)14-7-15-28(6)22(25)13-16-27(5)19-8-9-20-18-12-17-29(20,21(19)10-11-23(27)28)24(30)31-26(18,3)4/h18-23H,7-17H2,1-6H3/t18-,19+,20-,21-,22-,23-,27-,28-,29+/m0/s1
InChIKeyAIPVGUVDLVEVFN-JDBDVTBCSA-N
XLogP7.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.69
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,2S,5S,6S,11S,14S,15R,18S,19S)-6,10,10,14,20,20-hexamethyl-21-oxahexacyclo[17.3.2.01,18.02,15.05,14.06,11]tetracosan-22-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S,6S,11S,14S,15R,18S,19S)-6,10,10,14,20,20-hexamethyl-21-oxahexacyclo[17.3.2.01,18.02,15.05,14.06,11]tetracosan-22-one?
The IUPAC name of (1S,2S,5S,6S,11S,14S,15R,18S,19S)-6,10,10,14,20,20-hexamethyl-21-oxahexacyclo[17.3.2.01,18.02,15.05,14.06,11]tetracosan-22-one (CID 162803091) is (1S,2S,5S,6S,11S,14S,15R,18S,19S)-6,10,10,14,20,20-hexamethyl-21-oxahexacyclo[17.3.2.01,18.02,15.05,14.06,11]tetracosan-22-one.
What is the SMILES notation for (1S,2S,5S,6S,11S,14S,15R,18S,19S)-6,10,10,14,20,20-hexamethyl-21-oxahexacyclo[17.3.2.01,18.02,15.05,14.06,11]tetracosan-22-one?
The canonical SMILES for (1S,2S,5S,6S,11S,14S,15R,18S,19S)-6,10,10,14,20,20-hexamethyl-21-oxahexacyclo[17.3.2.01,18.02,15.05,14.06,11]tetracosan-22-one is CC1(C)CCC[C@]2(C)[C@H]3CC[C@H]4[C@@H](CC[C@H]5[C@@H]6CC[C@]45C(=O)OC6(C)C)[C@]3(C)CC[C@@H]12.
What is the InChIKey of (1S,2S,5S,6S,11S,14S,15R,18S,19S)-6,10,10,14,20,20-hexamethyl-21-oxahexacyclo[17.3.2.01,18.02,15.05,14.06,11]tetracosan-22-one?
The InChIKey is AIPVGUVDLVEVFN-JDBDVTBCSA-N. The full InChI is InChI=1S/C29H46O2/c1-25(2)14-7-15-28(6)22(25)13-16-27(5)19-8-9-20-18-12-17-29(20,21(19)10-11-23(27)28)24(30)31-26(18,3)4/h18-23H,7-17H2,1-6H3/t18-,19+,20-,21-,22-,23-,27-,28-,29+/m0/s1.
What are the key properties of (1S,2S,5S,6S,11S,14S,15R,18S,19S)-6,10,10,14,20,20-hexamethyl-21-oxahexacyclo[17.3.2.01,18.02,15.05,14.06,11]tetracosan-22-one?
(1S,2S,5S,6S,11S,14S,15R,18S,19S)-6,10,10,14,20,20-hexamethyl-21-oxahexacyclo[17.3.2.01,18.02,15.05,14.06,11]tetracosan-22-one has a molecular weight of 426.69 g/mol, XLogP of 7.40, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S,6S,11S,14S,15R,18S,19S)-6,10,10,14,20,20-hexamethyl-21-oxahexacyclo[17.3.2.01,18.02,15.05,14.06,11]tetracosan-22-one is sourced from PubChem (CID 162803091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).