(4aR)-5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid;molecular iodine

C20H28I2O4 — CID 158310073

IUPAC(4aR)-5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid;molecular iodine
SMILESCC(C)c1cc2c(c(O)c1O)[C@@]1(C(=O)O)CCCC(C)(C)C1CC2.II
InChIInChI=1S/C20H28O4.I2/c1-11(2)13-10-12-6-7-14-19(3,4)8-5-9-20(14,18(23)24)15(12)17(22)16(13)21;1-2/h10-11,14,21-22H,5-9H2,1-4H3,(H,23,24);/t14?,20-;/m1./s1
InChIKeyGNOMWQQMHKZJDJ-QYZPCVFLSA-N
MW586.25 g/mol
LogP6.09
Rot. Bonds2

About (4aR)-5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid;molecular iodine

(4aR)-5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid;molecular iodine (PubChem CID 158310073) has the molecular formula C20H28I2O4 and a molecular weight of 586.25 g/mol. Its IUPAC name is (4aR)-5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid;molecular iodine.

Molecular Properties

Compound Name(4aR)-5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid;molecular iodine
PubChem CID158310073
Molecular FormulaC20H28I2O4
Molecular Weight586.25 g/mol
Exact Mass586.01
IUPAC Name(4aR)-5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid;molecular iodine
SMILESCC(C)c1cc2c(c(O)c1O)[C@@]1(C(=O)O)CCCC(C)(C)C1CC2.II
InChIInChI=1S/C20H28O4.I2/c1-11(2)13-10-12-6-7-14-19(3,4)8-5-9-20(14,18(23)24)15(12)17(22)16(13)21;1-2/h10-11,14,21-22H,5-9H2,1-4H3,(H,23,24);/t14?,20-;/m1./s1
InChIKeyGNOMWQQMHKZJDJ-QYZPCVFLSA-N
XLogP6.09
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.25
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

methyl (4aS,10aS)-5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylate
CID 162996819
5-acetyloxy-6-hydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid
CID 14314747
(4aR)-6-acetyloxy-5-methoxycarbonyl-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid
CID 59919882
(4aR,10aS)-5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene-4a-carboxylic acid
CID 101257727
(4aR)-5,8-dihydroxy-1-methyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1,4a-dicarboxylic acid
CID 25188658
(4bR,8aS)-4b-(hydroxymethyl)-2-[(2S)-1-hydroxypropan-2-yl]-8,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-diol
CID 162956023
(4aR,10aS)-5,6-dihydroxy-7-[(2S)-1-hydroxypropan-2-yl]-1,1-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carbaldehyde
CID 162943540
(1R,10S,11S)-3,4-dihydroxy-11-methyl-5-propan-2-yl-13-oxatetracyclo[9.3.3.01,10.02,7]heptadeca-2,4,6-trien-14-one
CID 155535490
1,1-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid
CID 11482317
[(4bS,8aS)-4b,8,8-trimethyl-4-propanoyloxy-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] propanoate
CID 177108058
(3S,8S)-15-acetyl-3,14-dihydroxy-7,7-dimethyl-13-propan-2-yltricyclo[9.5.0.03,8]hexadeca-1(11),12,14-trien-16-one
CID 71770712
methyl (4aR,10aS)-5,6-dihydroxy-1,1-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-4a-carboxylate
CID 155523182

Frequently Asked Questions

What is the IUPAC name of (4aR)-5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid;molecular iodine?
The IUPAC name of (4aR)-5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid;molecular iodine (CID 158310073) is (4aR)-5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid;molecular iodine.
What is the SMILES notation for (4aR)-5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid;molecular iodine?
The canonical SMILES for (4aR)-5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid;molecular iodine is CC(C)c1cc2c(c(O)c1O)[C@@]1(C(=O)O)CCCC(C)(C)C1CC2.II.
What is the InChIKey of (4aR)-5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid;molecular iodine?
The InChIKey is GNOMWQQMHKZJDJ-QYZPCVFLSA-N. The full InChI is InChI=1S/C20H28O4.I2/c1-11(2)13-10-12-6-7-14-19(3,4)8-5-9-20(14,18(23)24)15(12)17(22)16(13)21;1-2/h10-11,14,21-22H,5-9H2,1-4H3,(H,23,24);/t14?,20-;/m1./s1.
What are the key properties of (4aR)-5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid;molecular iodine?
(4aR)-5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid;molecular iodine has a molecular weight of 586.25 g/mol, XLogP of 6.09, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid;molecular iodine is sourced from PubChem (CID 158310073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).