4-[(1S,3R)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-2-[(1R,3S,6R,8R,11S,14R)-1,8,13,13,14-pentamethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-yl]butan-2-ol

C31H53BrO4 — CID 177441593

IUPAC4-[(1S,3R)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-2-[(1R,3S,6R,8R,11S,14R)-1,8,13,13,14-pentamethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-yl]butan-2-ol
SMILESC=C1CC[C@@H](Br)C(C)(C)[C@H]1CCC(C)(O)[C@H]1CC[C@@H]2O[C@]3(C)CC[C@@H](C)C(C)(C)O[C@H]3CC[C@@]2(C)O1
InChIInChI=1S/C31H53BrO4/c1-20-10-11-23(32)27(3,4)22(20)15-17-29(7,33)24-12-13-25-31(9,35-24)19-16-26-30(8,36-25)18-14-21(2)28(5,6)34-26/h21-26,33H,1,10-19H2,2-9H3/t21-,22+,23-,24-,25+,26+,29?,30-,31-/m1/s1
InChIKeyRRRWXKCJGKCPQF-IXGJGPPUSA-N
MW569.67 g/mol
LogP7.74
Rot. Bonds4

About 4-[(1S,3R)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-2-[(1R,3S,6R,8R,11S,14R)-1,8,13,13,14-pentamethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-yl]butan-2-ol

4-[(1S,3R)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-2-[(1R,3S,6R,8R,11S,14R)-1,8,13,13,14-pentamethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-yl]butan-2-ol (PubChem CID 177441593) has the molecular formula C31H53BrO4 and a molecular weight of 569.67 g/mol. Its IUPAC name is 4-[(1S,3R)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-2-[(1R,3S,6R,8R,11S,14R)-1,8,13,13,14-pentamethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-yl]butan-2-ol.

Molecular Properties

Compound Name4-[(1S,3R)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-2-[(1R,3S,6R,8R,11S,14R)-1,8,13,13,14-pentamethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-yl]butan-2-ol
PubChem CID177441593
Molecular FormulaC31H53BrO4
Molecular Weight569.67 g/mol
Exact Mass568.31
IUPAC Name4-[(1S,3R)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-2-[(1R,3S,6R,8R,11S,14R)-1,8,13,13,14-pentamethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-yl]butan-2-ol
SMILESC=C1CC[C@@H](Br)C(C)(C)[C@H]1CCC(C)(O)[C@H]1CC[C@@H]2O[C@]3(C)CC[C@@H](C)C(C)(C)O[C@H]3CC[C@@]2(C)O1
InChIInChI=1S/C31H53BrO4/c1-20-10-11-23(32)27(3,4)22(20)15-17-29(7,33)24-12-13-25-31(9,35-24)19-16-26-30(8,36-25)18-14-21(2)28(5,6)34-26/h21-26,33H,1,10-19H2,2-9H3/t21-,22+,23-,24-,25+,26+,29?,30-,31-/m1/s1
InChIKeyRRRWXKCJGKCPQF-IXGJGPPUSA-N
XLogP7.74
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.67
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-[(1S,3R)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-2-[(1R,3S,6R,8R,11S,14R)-1,8,13,13,14-pentamethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-yl]butan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3R,6R)-6-bromo-2-[(3R)-3-[(1R,3S,6R,8R,11S,14R)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-yl]-3-hydroxybutyl]-3,7,7-trimethyloxepan-3-ol
CID 163190238
(2S,3R,6R)-6-bromo-2-[(3R)-3-[(1S,3R,6S,8S,11R,14R)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-yl]-3-hydroxybutyl]-3,7,7-trimethyloxepan-3-ol
CID 162979587
5-[(3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-1-en-3-ol
CID 23425299
(3S)-5-[(1S,6R,8aS)-6-bromo-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-ol
CID 162959702
(E,6R)-6-[(2S,5S)-5-[(2R,4aS,6R,8aR)-2-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-5-methyloxolan-2-yl]-2-methylhept-3-ene-2,6-diol
CID 46703589
[(3S,6R)-6-[(2S,5R)-5-[(2R,4aS,6R,8aR)-2-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-5-methyloxolan-2-yl]-2,6-dihydroxy-2-methylheptan-3-yl] acetate
CID 101430053
(1R,4S)-4-[(2S,4aR,6R,8aS)-2-[(2R,5S)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pentane-1,4-diol
CID 162921461
(2S)-2-[(2R,5S)-5-[(2R,5S)-5-[(2R,5S)-5-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-methyloxolan-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-6-methylhept-5-en-2-ol
CID 42599666
(E)-8-(3,3-dimethyloxiran-2-yl)-2-[5-[(2S)-5-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-methyloxolan-2-yl]oxolan-2-yl]-6-methyloct-5-en-2-ol
CID 122203829
6-[5-[5-(7-bromo-2,4a,6,6,9a-pentamethyl-4,7,8,9-tetrahydro-3H-pyrano[3,2-b]oxepin-2-yl)oxolan-2-yl]-5-methyloxolan-2-yl]-2-methylheptane-2,3,6-triol
CID 163113866
(1S)-4-[(1R,3R,6R,8S,11S,14R)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-yl]-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-4-en-1-ol
CID 10077070
(2S)-2-[(2R,5S)-5-[(2R,5S)-5-[(2R,5S)-5-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-2-methyloxolan-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-6-methylhept-5-en-2-ol
CID 163001933

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,3R)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-2-[(1R,3S,6R,8R,11S,14R)-1,8,13,13,14-pentamethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-yl]butan-2-ol?
The IUPAC name of 4-[(1S,3R)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-2-[(1R,3S,6R,8R,11S,14R)-1,8,13,13,14-pentamethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-yl]butan-2-ol (CID 177441593) is 4-[(1S,3R)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-2-[(1R,3S,6R,8R,11S,14R)-1,8,13,13,14-pentamethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-yl]butan-2-ol.
What is the SMILES notation for 4-[(1S,3R)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-2-[(1R,3S,6R,8R,11S,14R)-1,8,13,13,14-pentamethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-yl]butan-2-ol?
The canonical SMILES for 4-[(1S,3R)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-2-[(1R,3S,6R,8R,11S,14R)-1,8,13,13,14-pentamethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-yl]butan-2-ol is C=C1CC[C@@H](Br)C(C)(C)[C@H]1CCC(C)(O)[C@H]1CC[C@@H]2O[C@]3(C)CC[C@@H](C)C(C)(C)O[C@H]3CC[C@@]2(C)O1.
What is the InChIKey of 4-[(1S,3R)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-2-[(1R,3S,6R,8R,11S,14R)-1,8,13,13,14-pentamethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-yl]butan-2-ol?
The InChIKey is RRRWXKCJGKCPQF-IXGJGPPUSA-N. The full InChI is InChI=1S/C31H53BrO4/c1-20-10-11-23(32)27(3,4)22(20)15-17-29(7,33)24-12-13-25-31(9,35-24)19-16-26-30(8,36-25)18-14-21(2)28(5,6)34-26/h21-26,33H,1,10-19H2,2-9H3/t21-,22+,23-,24-,25+,26+,29?,30-,31-/m1/s1.
What are the key properties of 4-[(1S,3R)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-2-[(1R,3S,6R,8R,11S,14R)-1,8,13,13,14-pentamethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-yl]butan-2-ol?
4-[(1S,3R)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-2-[(1R,3S,6R,8R,11S,14R)-1,8,13,13,14-pentamethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-yl]butan-2-ol has a molecular weight of 569.67 g/mol, XLogP of 7.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,3R)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-2-[(1R,3S,6R,8R,11S,14R)-1,8,13,13,14-pentamethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-yl]butan-2-ol is sourced from PubChem (CID 177441593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).