(1R,2S,4S,6R,7S,8R,9S,12S,13S)-7,9,13,16-tetramethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane

C28H48O — CID 68522305

IUPAC(1R,2S,4S,6R,7S,8R,9S,12S,13S)-7,9,13,16-tetramethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane
SMILESCC(C)CC[C@H]1O[C@H]2C[C@H]3[C@@H]4CCC5CC(C)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C
InChIInChI=1S/C28H48O/c1-17(2)7-10-24-19(4)26-25(29-24)16-23-21-9-8-20-15-18(3)11-13-27(20,5)22(21)12-14-28(23,26)6/h17-26H,7-16H2,1-6H3/t18?,19-,20?,21-,22+,23+,24-,25+,26+,27+,28+/m1/s1
InChIKeyDOCJDYPDJGFRPK-NTTIDCOPSA-N
MW400.69 g/mol
LogP7.73
Rot. Bonds3

About (1R,2S,4S,6R,7S,8R,9S,12S,13S)-7,9,13,16-tetramethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane

(1R,2S,4S,6R,7S,8R,9S,12S,13S)-7,9,13,16-tetramethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane (PubChem CID 68522305) has the molecular formula C28H48O and a molecular weight of 400.69 g/mol. Its IUPAC name is (1R,2S,4S,6R,7S,8R,9S,12S,13S)-7,9,13,16-tetramethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane.

Molecular Properties

Compound Name(1R,2S,4S,6R,7S,8R,9S,12S,13S)-7,9,13,16-tetramethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane
PubChem CID68522305
Molecular FormulaC28H48O
Molecular Weight400.69 g/mol
Exact Mass400.37
IUPAC Name(1R,2S,4S,6R,7S,8R,9S,12S,13S)-7,9,13,16-tetramethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane
SMILESCC(C)CC[C@H]1O[C@H]2C[C@H]3[C@@H]4CCC5CC(C)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C
InChIInChI=1S/C28H48O/c1-17(2)7-10-24-19(4)26-25(29-24)16-23-21-9-8-20-15-18(3)11-13-27(20,5)22(21)12-14-28(23,26)6/h17-26H,7-16H2,1-6H3/t18?,19-,20?,21-,22+,23+,24-,25+,26+,27+,28+/m1/s1
InChIKeyDOCJDYPDJGFRPK-NTTIDCOPSA-N
XLogP7.73
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.69
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (1R,2S,4S,6R,7S,8R,9S,12S,13S)-7,9,13,16-tetramethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane with MolForge

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Related Compounds

(1S,2S,4S,7S,8R,9S,12S,13S)-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-14-ol
CID 66869774
(1R,2S,4S,7S,8R,9S,12S,13S)-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-ol
CID 22212058
(2S)-4-[(1R,2S,7S,9S,12S,13S,16R,18R)-16-amino-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutan-1-ol
CID 142392992
(1R,2S,4S,7S,8R,9S,12S,13R,18S)-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-16,19-dione
CID 101096437
[(1R,2S,4S,6S,7R,8R,9S,12S,13S,16S,18S)-6-[(3R)-4-hydroxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] acetate
CID 99576053
[(1S,2S,4S,6R,7S,8S,9S,12R,13S,16S,18S)-6-[(3R)-4-(diacetylamino)-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] acetate
CID 163070698
(1R,2S,4S,7S,8R,9S,12S,13S)-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-one
CID 22296271
[7,9,13-trimethyl-6-(3-oxobutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] acetate
CID 633534
(2S)-2-methyl-4-[(1R,6R,8R,9S,13S,18R)-9,13,16-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]butan-1-ol
CID 166965642
[(1R,2S,4S,7S,8R,9S,12S,13S)-7,9,13-trimethyl-6-(3-methylbut-3-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] acetate
CID 22296688
(1S,2S,4S,6R,7S,8R,9S,12S,13R)-16-amino-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol
CID 67840374
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(hydroxymethyl)-4-[(1R,2S,4S,7S,8R,9S,12S,13S)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]butoxy]oxane-3,4,5-triol
CID 168665606

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,6R,7S,8R,9S,12S,13S)-7,9,13,16-tetramethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane?
The IUPAC name of (1R,2S,4S,6R,7S,8R,9S,12S,13S)-7,9,13,16-tetramethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane (CID 68522305) is (1R,2S,4S,6R,7S,8R,9S,12S,13S)-7,9,13,16-tetramethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane.
What is the SMILES notation for (1R,2S,4S,6R,7S,8R,9S,12S,13S)-7,9,13,16-tetramethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane?
The canonical SMILES for (1R,2S,4S,6R,7S,8R,9S,12S,13S)-7,9,13,16-tetramethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane is CC(C)CC[C@H]1O[C@H]2C[C@H]3[C@@H]4CCC5CC(C)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C.
What is the InChIKey of (1R,2S,4S,6R,7S,8R,9S,12S,13S)-7,9,13,16-tetramethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane?
The InChIKey is DOCJDYPDJGFRPK-NTTIDCOPSA-N. The full InChI is InChI=1S/C28H48O/c1-17(2)7-10-24-19(4)26-25(29-24)16-23-21-9-8-20-15-18(3)11-13-27(20,5)22(21)12-14-28(23,26)6/h17-26H,7-16H2,1-6H3/t18?,19-,20?,21-,22+,23+,24-,25+,26+,27+,28+/m1/s1.
What are the key properties of (1R,2S,4S,6R,7S,8R,9S,12S,13S)-7,9,13,16-tetramethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane?
(1R,2S,4S,6R,7S,8R,9S,12S,13S)-7,9,13,16-tetramethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane has a molecular weight of 400.69 g/mol, XLogP of 7.73, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,6R,7S,8R,9S,12S,13S)-7,9,13,16-tetramethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane is sourced from PubChem (CID 68522305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).