(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

C27H46O3 — CID 22212058

IUPAC(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
SMILESCC(CO)CCC1O[C@H]2C[C@H]3[C@@H]4CCC5CC(O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C
InChIInChI=1S/C27H46O3/c1-16(15-28)5-8-23-17(2)25-24(30-23)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h16-25,28-29H,5-15H2,1-4H3/t16?,17-,18?,19?,20-,21+,22+,23?,24+,25+,26+,27+/m1/s1
InChIKeyMKUPQRXIRRPHDV-ANCXSNISSA-N
MW418.66 g/mol
LogP5.43
Rot. Bonds4

About (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

(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 (PubChem CID 22212058) has the molecular formula C27H46O3 and a molecular weight of 418.66 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID22212058
Molecular FormulaC27H46O3
Molecular Weight418.66 g/mol
Exact Mass418.34
IUPAC Name(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
SMILESCC(CO)CCC1O[C@H]2C[C@H]3[C@@H]4CCC5CC(O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C
InChIInChI=1S/C27H46O3/c1-16(15-28)5-8-23-17(2)25-24(30-23)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h16-25,28-29H,5-15H2,1-4H3/t16?,17-,18?,19?,20-,21+,22+,23?,24+,25+,26+,27+/m1/s1
InChIKeyMKUPQRXIRRPHDV-ANCXSNISSA-N
XLogP5.43
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.66
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

(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,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
(7S,18S)-16-hydroxy-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-19-one
CID 70679524
(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
(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol
CID 132514615
(1R,2S,4S,6S,7S,8S,11S,12S,15S,17S)-6,8,12-trimethyl-5-oxapentacyclo[9.8.0.02,8.04,7.012,17]nonadecan-15-ol
CID 16753309
(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
[(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
(6R,7S,9S,13R,15R,16R)-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-15,16-diol
CID 44631367
(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,8R,10S,13S,14S,17S)-7,8,10,14-tetramethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosan-17-ol
CID 58469596
(4S,6R,7S,9S,13S,16S,18R)-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,16-diol
CID 143224151

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(CO)CCC1O[C@H]2C[C@H]3[C@@H]4CCC5CC(O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C.
What is the InChIKey of (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?
The InChIKey is MKUPQRXIRRPHDV-ANCXSNISSA-N. The full InChI is InChI=1S/C27H46O3/c1-16(15-28)5-8-23-17(2)25-24(30-23)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h16-25,28-29H,5-15H2,1-4H3/t16?,17-,18?,19?,20-,21+,22+,23?,24+,25+,26+,27+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 418.66 g/mol, XLogP of 5.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 22212058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).