15-[6-(2-hydroxypropan-2-yl)oxan-3-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one

C30H48O3 — CID 162943561

IUPAC15-[6-(2-hydroxypropan-2-yl)oxan-3-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
SMILESCC(C)(O)C1CCC(C2CCC3(C)C4CCC5C(C)(C)C(=O)CCC56CC46CCC23C)CO1
InChIInChI=1S/C30H48O3/c1-25(2)21-8-9-22-28(6)13-11-20(19-7-10-24(33-17-19)26(3,4)32)27(28,5)15-16-30(22)18-29(21,30)14-12-23(25)31/h19-22,24,32H,7-18H2,1-6H3
InChIKeyPGSLAQBXPNWEEY-UHFFFAOYSA-N
MW456.71 g/mol
LogP6.56
Rot. Bonds2

About 15-[6-(2-hydroxypropan-2-yl)oxan-3-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one

15-[6-(2-hydroxypropan-2-yl)oxan-3-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one (PubChem CID 162943561) has the molecular formula C30H48O3 and a molecular weight of 456.71 g/mol. Its IUPAC name is 15-[6-(2-hydroxypropan-2-yl)oxan-3-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one.

Molecular Properties

Compound Name15-[6-(2-hydroxypropan-2-yl)oxan-3-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
PubChem CID162943561
Molecular FormulaC30H48O3
Molecular Weight456.71 g/mol
Exact Mass456.36
IUPAC Name15-[6-(2-hydroxypropan-2-yl)oxan-3-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
SMILESCC(C)(O)C1CCC(C2CCC3(C)C4CCC5C(C)(C)C(=O)CCC56CC46CCC23C)CO1
InChIInChI=1S/C30H48O3/c1-25(2)21-8-9-22-28(6)13-11-20(19-7-10-24(33-17-19)26(3,4)32)27(28,5)15-16-30(22)18-29(21,30)14-12-23(25)31/h19-22,24,32H,7-18H2,1-6H3
InChIKeyPGSLAQBXPNWEEY-UHFFFAOYSA-N
XLogP6.56
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.71
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 15-[6-(2-hydroxypropan-2-yl)oxan-3-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one with MolForge

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Related Compounds

(1S,3R,8R,11S,12S,15R,16R)-15-[(3R,5R,6S)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
CID 122179258
(1S,3R,12S,15R,16R)-15-[(E,2S)-3,6-dihydroxy-6-methylhept-4-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
CID 162852227
(1S,3R,8S,11S,12S,15R,16R)-15-[(E,2S,3R)-3,6-dihydroxy-6-methylhept-4-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
CID 636706
15-(6-hydroxy-6-methylhept-4-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
CID 73024218
(5S,8S,9S,10S,13S,14S,17R)-17-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 154827894
(1S,3R,8R,11R,12S,15R,16R)-15-[(E,2R)-6-hydroperoxy-6-methylhept-4-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
CID 15767711
(1R,3S,8S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-5,5,6-trimethylhept-6-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
CID 162904133
(1S,3R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-5,5,6-trimethylhept-6-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
CID 101306798
(1R,2R,5S,8S,10R,14R,15R)-8-(2-hydroxypropan-2-yl)-1,2,5,15,19,19-hexamethyl-9-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosan-18-one
CID 11340099
(1S,3R,6S,8S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(3R,6R)-6-methyl-6-propan-2-yloxan-3-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 162867176
(1S,3R,8R,11S,12S,14S,15R,16R)-15-acetyl-14-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
CID 162883439
(1S,3R,8R,12S,15R,16R)-7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
CID 162955413

Frequently Asked Questions

What is the IUPAC name of 15-[6-(2-hydroxypropan-2-yl)oxan-3-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one?
The IUPAC name of 15-[6-(2-hydroxypropan-2-yl)oxan-3-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one (CID 162943561) is 15-[6-(2-hydroxypropan-2-yl)oxan-3-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one.
What is the SMILES notation for 15-[6-(2-hydroxypropan-2-yl)oxan-3-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one?
The canonical SMILES for 15-[6-(2-hydroxypropan-2-yl)oxan-3-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one is CC(C)(O)C1CCC(C2CCC3(C)C4CCC5C(C)(C)C(=O)CCC56CC46CCC23C)CO1.
What is the InChIKey of 15-[6-(2-hydroxypropan-2-yl)oxan-3-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one?
The InChIKey is PGSLAQBXPNWEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48O3/c1-25(2)21-8-9-22-28(6)13-11-20(19-7-10-24(33-17-19)26(3,4)32)27(28,5)15-16-30(22)18-29(21,30)14-12-23(25)31/h19-22,24,32H,7-18H2,1-6H3.
What are the key properties of 15-[6-(2-hydroxypropan-2-yl)oxan-3-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one?
15-[6-(2-hydroxypropan-2-yl)oxan-3-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one has a molecular weight of 456.71 g/mol, XLogP of 6.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[6-(2-hydroxypropan-2-yl)oxan-3-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one is sourced from PubChem (CID 162943561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).