(2R,4aS,10aS)-2-(2-chloroethynyl)-4a-prop-2-enyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol

C19H21ClO2 — CID 68581134

IUPAC(2R,4aS,10aS)-2-(2-chloroethynyl)-4a-prop-2-enyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol
SMILESC=CC[C@@]12CC[C@](O)(C#CCl)C[C@@H]1CCc1cc(O)ccc12
InChIInChI=1S/C19H21ClO2/c1-2-7-19-9-8-18(22,10-11-20)13-15(19)4-3-14-12-16(21)5-6-17(14)19/h2,5-6,12,15,21-22H,1,3-4,7-9,13H2/t15-,18-,19+/m0/s1
InChIKeySUISUESSESAEFD-ZYSHUDEJSA-N
MW316.83 g/mol
LogP3.88
Rot. Bonds2

About (2R,4aS,10aS)-2-(2-chloroethynyl)-4a-prop-2-enyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol

(2R,4aS,10aS)-2-(2-chloroethynyl)-4a-prop-2-enyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol (PubChem CID 68581134) has the molecular formula C19H21ClO2 and a molecular weight of 316.83 g/mol. Its IUPAC name is (2R,4aS,10aS)-2-(2-chloroethynyl)-4a-prop-2-enyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol.

Molecular Properties

Compound Name(2R,4aS,10aS)-2-(2-chloroethynyl)-4a-prop-2-enyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol
PubChem CID68581134
Molecular FormulaC19H21ClO2
Molecular Weight316.83 g/mol
Exact Mass316.12
IUPAC Name(2R,4aS,10aS)-2-(2-chloroethynyl)-4a-prop-2-enyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol
SMILESC=CC[C@@]12CC[C@](O)(C#CCl)C[C@@H]1CCc1cc(O)ccc12
InChIInChI=1S/C19H21ClO2/c1-2-7-19-9-8-18(22,10-11-20)13-15(19)4-3-14-12-16(21)5-6-17(14)19/h2,5-6,12,15,21-22H,1,3-4,7-9,13H2/t15-,18-,19+/m0/s1
InChIKeySUISUESSESAEFD-ZYSHUDEJSA-N
XLogP3.88
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.83
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R,4aS,10aR)-2-(2-chloroethynyl)-4a-[3-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]prop-2-enyl]-1,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol
CID 90892434
(E)-4-[(2S,4aR,10aS)-2-(2-chloroethynyl)-2,7-dihydroxy-1,3,4,9,10,10a-hexahydrophenanthren-4a-yl]-N-(pyridin-2-ylmethyl)but-2-enamide
CID 68582818
(2R,3S,4aR,10aR)-2-benzyl-4a-prop-2-enyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,3,7-triol;(2R,3R,4aR,10aR)-2-benzyl-4a-prop-2-enyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,3,7-triol
CID 158477159
(3S,4aR,10aR)-2-benzyl-4a-prop-2-enyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,3,7-triol
CID 163431071
(2R,4aR,10aS)-4a-benzyl-2,7-dihydroxy-1,3,4,9,10,10a-hexahydrophenanthrene-2-carbonitrile
CID 87504750
N-[4-[[(2R,4aR,10aS)-2,7-dihydroxy-2-prop-1-ynyl-1,3,4,9,10,10a-hexahydrophenanthren-4a-yl]methyl]phenyl]-1,2-oxazole-5-carboxamide
CID 68580764
(4aS,10aR)-4a-benzyl-2-phenyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol
CID 68580774
1-prop-2-enyl-3,4-dihydro-2H-naphthalene-1,6-diol
CID 130032329
4b-[(4-hydroxyphenyl)methyl]-6,7,8,8a,9,10-hexahydro-5H-phenanthren-2-ol
CID 22747819
[(4bR,7S,8aS)-7-(2-chloroethynyl)-4b-[2-[4-[(dimethylamino)methyl]phenoxy]ethyl]-7-hydroxy-5,6,8,8a,9,10-hexahydrophenanthren-2-yl] N,N-dimethylcarbamate
CID 69435148
(5aS,7S,9aR)-9a-benzyl-7-(2-chloroethynyl)-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazol-7-ol
CID 68583490
(2R,3R,4aR,10aR)-2-benzyl-4a-ethyl-3-methyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol
CID 58742309

Frequently Asked Questions

What is the IUPAC name of (2R,4aS,10aS)-2-(2-chloroethynyl)-4a-prop-2-enyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol?
The IUPAC name of (2R,4aS,10aS)-2-(2-chloroethynyl)-4a-prop-2-enyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol (CID 68581134) is (2R,4aS,10aS)-2-(2-chloroethynyl)-4a-prop-2-enyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol.
What is the SMILES notation for (2R,4aS,10aS)-2-(2-chloroethynyl)-4a-prop-2-enyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol?
The canonical SMILES for (2R,4aS,10aS)-2-(2-chloroethynyl)-4a-prop-2-enyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol is C=CC[C@@]12CC[C@](O)(C#CCl)C[C@@H]1CCc1cc(O)ccc12.
What is the InChIKey of (2R,4aS,10aS)-2-(2-chloroethynyl)-4a-prop-2-enyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol?
The InChIKey is SUISUESSESAEFD-ZYSHUDEJSA-N. The full InChI is InChI=1S/C19H21ClO2/c1-2-7-19-9-8-18(22,10-11-20)13-15(19)4-3-14-12-16(21)5-6-17(14)19/h2,5-6,12,15,21-22H,1,3-4,7-9,13H2/t15-,18-,19+/m0/s1.
What are the key properties of (2R,4aS,10aS)-2-(2-chloroethynyl)-4a-prop-2-enyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol?
(2R,4aS,10aS)-2-(2-chloroethynyl)-4a-prop-2-enyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol has a molecular weight of 316.83 g/mol, XLogP of 3.88, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,10aS)-2-(2-chloroethynyl)-4a-prop-2-enyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol is sourced from PubChem (CID 68581134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).