(1R,4S,5S,8R,9S,10S,12S,13S,14S)-5-bromo-4,8-dimethyl-14-propan-2-yltetracyclo[10.2.1.01,10.04,9]pentadecane-8,13-diol

C20H33BrO2 — CID 46216819

IUPAC(1R,4S,5S,8R,9S,10S,12S,13S,14S)-5-bromo-4,8-dimethyl-14-propan-2-yltetracyclo[10.2.1.01,10.04,9]pentadecane-8,13-diol
SMILESCC(C)[C@@H]1[C@@H](O)[C@H]2C[C@H]3[C@H]4[C@](C)(CC[C@]13C2)[C@@H](Br)CC[C@@]4(C)O
InChIInChI=1S/C20H33BrO2/c1-11(2)15-16(22)12-9-13-17-18(3,7-8-20(13,15)10-12)14(21)5-6-19(17,4)23/h11-17,22-23H,5-10H2,1-4H3/t12-,13-,14-,15+,16-,17-,18+,19+,20+/m0/s1
InChIKeyOLJYONZMSNKXBK-DWNISCSPSA-N
MW385.39 g/mol
LogP4.37
Rot. Bonds1

About (1R,4S,5S,8R,9S,10S,12S,13S,14S)-5-bromo-4,8-dimethyl-14-propan-2-yltetracyclo[10.2.1.01,10.04,9]pentadecane-8,13-diol

(1R,4S,5S,8R,9S,10S,12S,13S,14S)-5-bromo-4,8-dimethyl-14-propan-2-yltetracyclo[10.2.1.01,10.04,9]pentadecane-8,13-diol (PubChem CID 46216819) has the molecular formula C20H33BrO2 and a molecular weight of 385.39 g/mol. Its IUPAC name is (1R,4S,5S,8R,9S,10S,12S,13S,14S)-5-bromo-4,8-dimethyl-14-propan-2-yltetracyclo[10.2.1.01,10.04,9]pentadecane-8,13-diol.

Molecular Properties

Compound Name(1R,4S,5S,8R,9S,10S,12S,13S,14S)-5-bromo-4,8-dimethyl-14-propan-2-yltetracyclo[10.2.1.01,10.04,9]pentadecane-8,13-diol
PubChem CID46216819
Molecular FormulaC20H33BrO2
Molecular Weight385.39 g/mol
Exact Mass384.17
IUPAC Name(1R,4S,5S,8R,9S,10S,12S,13S,14S)-5-bromo-4,8-dimethyl-14-propan-2-yltetracyclo[10.2.1.01,10.04,9]pentadecane-8,13-diol
SMILESCC(C)[C@@H]1[C@@H](O)[C@H]2C[C@H]3[C@H]4[C@](C)(CC[C@]13C2)[C@@H](Br)CC[C@@]4(C)O
InChIInChI=1S/C20H33BrO2/c1-11(2)15-16(22)12-9-13-17-18(3,7-8-20(13,15)10-12)14(21)5-6-19(17,4)23/h11-17,22-23H,5-10H2,1-4H3/t12-,13-,14-,15+,16-,17-,18+,19+,20+/m0/s1
InChIKeyOLJYONZMSNKXBK-DWNISCSPSA-N
XLogP4.37
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,4S,5S,8R,9S,10S,12S,13S,14S)-5-bromo-4,8-dimethyl-14-propan-2-yltetracyclo[10.2.1.01,10.04,9]pentadecane-8,13-diol with MolForge

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Related Compounds

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CID 23425306
(3R,3aS,4R,7S,7aS)-7-bromo-4,7a-dimethyl-3-(2-methylprop-1-enyl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol
CID 163005938
(3S,3aS,4R,7S,7aS)-7-bromo-3-(hydroxymethyl)-4,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol
CID 23247389
(3R,4R,7S,7aS)-7-bromo-3-[(1R)-1-hydroxy-2-methylprop-2-enyl]-4,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol
CID 23424667
(1R,2S,6R)-2-methylbicyclo[4.1.0]heptan-2-ol
CID 98172819
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(1R,1aR,1bR,2S,5R,5aR,6aR)-2,5a-dimethyl-1-propan-2-yl-1,1a,1b,3,4,5,6,6a-octahydrocyclopropa[a]indene-2,5-diol
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(1R,1aS,1bR,2R,5S,5aR,6aR)-2,5a-dimethyl-1-propan-2-yl-1,1a,1b,3,4,5,6,6a-octahydrocyclopropa[a]indene-2,5-diol
CID 98049942
trans-(2R,4R)-1-methyl-4-propan-2-ylcyclohexane-1,2-diol
CID 54292427
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Frequently Asked Questions

What is the IUPAC name of (1R,4S,5S,8R,9S,10S,12S,13S,14S)-5-bromo-4,8-dimethyl-14-propan-2-yltetracyclo[10.2.1.01,10.04,9]pentadecane-8,13-diol?
The IUPAC name of (1R,4S,5S,8R,9S,10S,12S,13S,14S)-5-bromo-4,8-dimethyl-14-propan-2-yltetracyclo[10.2.1.01,10.04,9]pentadecane-8,13-diol (CID 46216819) is (1R,4S,5S,8R,9S,10S,12S,13S,14S)-5-bromo-4,8-dimethyl-14-propan-2-yltetracyclo[10.2.1.01,10.04,9]pentadecane-8,13-diol.
What is the SMILES notation for (1R,4S,5S,8R,9S,10S,12S,13S,14S)-5-bromo-4,8-dimethyl-14-propan-2-yltetracyclo[10.2.1.01,10.04,9]pentadecane-8,13-diol?
The canonical SMILES for (1R,4S,5S,8R,9S,10S,12S,13S,14S)-5-bromo-4,8-dimethyl-14-propan-2-yltetracyclo[10.2.1.01,10.04,9]pentadecane-8,13-diol is CC(C)[C@@H]1[C@@H](O)[C@H]2C[C@H]3[C@H]4[C@](C)(CC[C@]13C2)[C@@H](Br)CC[C@@]4(C)O.
What is the InChIKey of (1R,4S,5S,8R,9S,10S,12S,13S,14S)-5-bromo-4,8-dimethyl-14-propan-2-yltetracyclo[10.2.1.01,10.04,9]pentadecane-8,13-diol?
The InChIKey is OLJYONZMSNKXBK-DWNISCSPSA-N. The full InChI is InChI=1S/C20H33BrO2/c1-11(2)15-16(22)12-9-13-17-18(3,7-8-20(13,15)10-12)14(21)5-6-19(17,4)23/h11-17,22-23H,5-10H2,1-4H3/t12-,13-,14-,15+,16-,17-,18+,19+,20+/m0/s1.
What are the key properties of (1R,4S,5S,8R,9S,10S,12S,13S,14S)-5-bromo-4,8-dimethyl-14-propan-2-yltetracyclo[10.2.1.01,10.04,9]pentadecane-8,13-diol?
(1R,4S,5S,8R,9S,10S,12S,13S,14S)-5-bromo-4,8-dimethyl-14-propan-2-yltetracyclo[10.2.1.01,10.04,9]pentadecane-8,13-diol has a molecular weight of 385.39 g/mol, XLogP of 4.37, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5S,8R,9S,10S,12S,13S,14S)-5-bromo-4,8-dimethyl-14-propan-2-yltetracyclo[10.2.1.01,10.04,9]pentadecane-8,13-diol is sourced from PubChem (CID 46216819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).