(1R,2S,3R,4S)-3-bromo-11-methyl-1,2,3,4-tetrahydrochrysene-1,2,4-triol

C19H17BrO3 — CID 23254026

IUPAC(1R,2S,3R,4S)-3-bromo-11-methyl-1,2,3,4-tetrahydrochrysene-1,2,4-triol
SMILESCc1cc2c(c3ccc4ccccc4c13)[C@H](O)[C@@H](Br)[C@@H](O)[C@@H]2O
InChIInChI=1S/C19H17BrO3/c1-9-8-13-15(18(22)16(20)19(23)17(13)21)12-7-6-10-4-2-3-5-11(10)14(9)12/h2-8,16-19,21-23H,1H3/t16-,17-,18+,19-/m1/s1
InChIKeyHSZMTTQZOMKCKM-AKHDSKFASA-N
MW373.25 g/mol
LogP3.51
Rot. Bonds

About (1R,2S,3R,4S)-3-bromo-11-methyl-1,2,3,4-tetrahydrochrysene-1,2,4-triol

(1R,2S,3R,4S)-3-bromo-11-methyl-1,2,3,4-tetrahydrochrysene-1,2,4-triol (PubChem CID 23254026) has the molecular formula C19H17BrO3 and a molecular weight of 373.25 g/mol. Its IUPAC name is (1R,2S,3R,4S)-3-bromo-11-methyl-1,2,3,4-tetrahydrochrysene-1,2,4-triol.

Molecular Properties

Compound Name(1R,2S,3R,4S)-3-bromo-11-methyl-1,2,3,4-tetrahydrochrysene-1,2,4-triol
PubChem CID23254026
Molecular FormulaC19H17BrO3
Molecular Weight373.25 g/mol
Exact Mass372.04
IUPAC Name(1R,2S,3R,4S)-3-bromo-11-methyl-1,2,3,4-tetrahydrochrysene-1,2,4-triol
SMILESCc1cc2c(c3ccc4ccccc4c13)[C@H](O)[C@@H](Br)[C@@H](O)[C@@H]2O
InChIInChI=1S/C19H17BrO3/c1-9-8-13-15(18(22)16(20)19(23)17(13)21)12-7-6-10-4-2-3-5-11(10)14(9)12/h2-8,16-19,21-23H,1H3/t16-,17-,18+,19-/m1/s1
InChIKeyHSZMTTQZOMKCKM-AKHDSKFASA-N
XLogP3.51
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.25
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(3S,5R,6S,7R)-10-methyl-4-oxapentacyclo[9.8.0.02,8.03,5.012,17]nonadeca-1(11),2(8),9,12,14,16,18-heptaene-6,7-diol
CID 23254024
11-methyl-16,17-dihydro-15H-cyclopenta[a]phenanthrene-16,17-diol
CID 53463158
(2S,3R,4S)-1,2,3,4-tetrahydrochrysene-1,2,3,4-tetrol
CID 164664851
(3S,5R,6S,7R)-19-methyl-4-oxapentacyclo[9.8.0.02,8.03,5.012,17]nonadeca-1(11),2(8),9,12,14,16,18-heptaene-6,7-diol
CID 23254023
(20R,22S,23S,24R)-21-oxaheptacyclo[16.9.0.02,11.05,10.012,17.019,25.020,22]heptacosa-1(18),2(11),3,5,7,9,12,14,16,19(25),26-undecaene-23,24-diol
CID 100923592
1,3,4-trimethylphenanthrene
CID 53421592
(8S,9S)-7,12-dimethyl-8,9-dihydrobenzo[a]anthracene-8,9-diol
CID 54071625
10-methylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene
CID 24939091
(8S,9S)-7,8,9-trihydroxy-7,8,9,10-tetrahydrobenzo[a]pyrene-10-sulfonic acid
CID 21122756
(3R,6R,7S)-12-methyl-4-oxapentacyclo[9.8.0.02,8.03,5.013,18]nonadeca-1(19),2(8),9,11,13,15,17-heptaene-6,7-diol
CID 21123160
(3R,5S,7S)-12-methyl-4-oxapentacyclo[9.8.0.02,8.03,5.013,18]nonadeca-1(19),2(8),9,11,13,15,17-heptaene-6,7-diol
CID 21123161
6-oxahexacyclo[11.6.2.02,8.05,7.010,20.017,21]henicosa-1(20),2(8),9,11,13(21),14,16,18-octaene-3,4-diol
CID 21123025

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S)-3-bromo-11-methyl-1,2,3,4-tetrahydrochrysene-1,2,4-triol?
The IUPAC name of (1R,2S,3R,4S)-3-bromo-11-methyl-1,2,3,4-tetrahydrochrysene-1,2,4-triol (CID 23254026) is (1R,2S,3R,4S)-3-bromo-11-methyl-1,2,3,4-tetrahydrochrysene-1,2,4-triol.
What is the SMILES notation for (1R,2S,3R,4S)-3-bromo-11-methyl-1,2,3,4-tetrahydrochrysene-1,2,4-triol?
The canonical SMILES for (1R,2S,3R,4S)-3-bromo-11-methyl-1,2,3,4-tetrahydrochrysene-1,2,4-triol is Cc1cc2c(c3ccc4ccccc4c13)[C@H](O)[C@@H](Br)[C@@H](O)[C@@H]2O.
What is the InChIKey of (1R,2S,3R,4S)-3-bromo-11-methyl-1,2,3,4-tetrahydrochrysene-1,2,4-triol?
The InChIKey is HSZMTTQZOMKCKM-AKHDSKFASA-N. The full InChI is InChI=1S/C19H17BrO3/c1-9-8-13-15(18(22)16(20)19(23)17(13)21)12-7-6-10-4-2-3-5-11(10)14(9)12/h2-8,16-19,21-23H,1H3/t16-,17-,18+,19-/m1/s1.
What are the key properties of (1R,2S,3R,4S)-3-bromo-11-methyl-1,2,3,4-tetrahydrochrysene-1,2,4-triol?
(1R,2S,3R,4S)-3-bromo-11-methyl-1,2,3,4-tetrahydrochrysene-1,2,4-triol has a molecular weight of 373.25 g/mol, XLogP of 3.51, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S)-3-bromo-11-methyl-1,2,3,4-tetrahydrochrysene-1,2,4-triol is sourced from PubChem (CID 23254026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).