(4bS,7S,8aS)-7-ethenyl-1,4b,7-trimethyl-5,6,8,8a,9,10-hexahydrophenanthrene-2,3-diol

C19H26O2 — CID 132536521

IUPAC(4bS,7S,8aS)-7-ethenyl-1,4b,7-trimethyl-5,6,8,8a,9,10-hexahydrophenanthrene-2,3-diol
SMILESC=C[C@@]1(C)CC[C@]2(C)c3cc(O)c(O)c(C)c3CC[C@H]2C1
InChIInChI=1S/C19H26O2/c1-5-18(3)8-9-19(4)13(11-18)6-7-14-12(2)17(21)16(20)10-15(14)19/h5,10,13,20-21H,1,6-9,11H2,2-4H3/t13-,18-,19-/m0/s1
InChIKeyMKKOUGDVRDZEMO-AGRHKRQWSA-N
MW286.42 g/mol
LogP4.60
Rot. Bonds1

About (4bS,7S,8aS)-7-ethenyl-1,4b,7-trimethyl-5,6,8,8a,9,10-hexahydrophenanthrene-2,3-diol

(4bS,7S,8aS)-7-ethenyl-1,4b,7-trimethyl-5,6,8,8a,9,10-hexahydrophenanthrene-2,3-diol (PubChem CID 132536521) has the molecular formula C19H26O2 and a molecular weight of 286.42 g/mol. Its IUPAC name is (4bS,7S,8aS)-7-ethenyl-1,4b,7-trimethyl-5,6,8,8a,9,10-hexahydrophenanthrene-2,3-diol.

Molecular Properties

Compound Name(4bS,7S,8aS)-7-ethenyl-1,4b,7-trimethyl-5,6,8,8a,9,10-hexahydrophenanthrene-2,3-diol
PubChem CID132536521
Molecular FormulaC19H26O2
Molecular Weight286.42 g/mol
Exact Mass286.19
IUPAC Name(4bS,7S,8aS)-7-ethenyl-1,4b,7-trimethyl-5,6,8,8a,9,10-hexahydrophenanthrene-2,3-diol
SMILESC=C[C@@]1(C)CC[C@]2(C)c3cc(O)c(O)c(C)c3CC[C@H]2C1
InChIInChI=1S/C19H26O2/c1-5-18(3)8-9-19(4)13(11-18)6-7-14-12(2)17(21)16(20)10-15(14)19/h5,10,13,20-21H,1,6-9,11H2,2-4H3/t13-,18-,19-/m0/s1
InChIKeyMKKOUGDVRDZEMO-AGRHKRQWSA-N
XLogP4.60
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4bS,7S,8aS)-7-ethenyl-1,4b,7-trimethyl-5,6,8,8a,9,10-hexahydrophenanthrene-2,3-diol?
The IUPAC name of (4bS,7S,8aS)-7-ethenyl-1,4b,7-trimethyl-5,6,8,8a,9,10-hexahydrophenanthrene-2,3-diol (CID 132536521) is (4bS,7S,8aS)-7-ethenyl-1,4b,7-trimethyl-5,6,8,8a,9,10-hexahydrophenanthrene-2,3-diol.
What is the SMILES notation for (4bS,7S,8aS)-7-ethenyl-1,4b,7-trimethyl-5,6,8,8a,9,10-hexahydrophenanthrene-2,3-diol?
The canonical SMILES for (4bS,7S,8aS)-7-ethenyl-1,4b,7-trimethyl-5,6,8,8a,9,10-hexahydrophenanthrene-2,3-diol is C=C[C@@]1(C)CC[C@]2(C)c3cc(O)c(O)c(C)c3CC[C@H]2C1.
What is the InChIKey of (4bS,7S,8aS)-7-ethenyl-1,4b,7-trimethyl-5,6,8,8a,9,10-hexahydrophenanthrene-2,3-diol?
The InChIKey is MKKOUGDVRDZEMO-AGRHKRQWSA-N. The full InChI is InChI=1S/C19H26O2/c1-5-18(3)8-9-19(4)13(11-18)6-7-14-12(2)17(21)16(20)10-15(14)19/h5,10,13,20-21H,1,6-9,11H2,2-4H3/t13-,18-,19-/m0/s1.
What are the key properties of (4bS,7S,8aS)-7-ethenyl-1,4b,7-trimethyl-5,6,8,8a,9,10-hexahydrophenanthrene-2,3-diol?
(4bS,7S,8aS)-7-ethenyl-1,4b,7-trimethyl-5,6,8,8a,9,10-hexahydrophenanthrene-2,3-diol has a molecular weight of 286.42 g/mol, XLogP of 4.60, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4bS,7S,8aS)-7-ethenyl-1,4b,7-trimethyl-5,6,8,8a,9,10-hexahydrophenanthrene-2,3-diol is sourced from PubChem (CID 132536521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).