(4bR,10R,10aS)-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydrophenanthrene-1,10-diol

C14H22O2 — CID 100936275

IUPAC(4bR,10R,10aS)-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydrophenanthrene-1,10-diol
SMILESOC1CCCC2[C@@H]1[C@H](O)C=C1CCCC[C@@H]12
InChIInChI=1S/C14H22O2/c15-12-7-3-6-11-10-5-2-1-4-9(10)8-13(16)14(11)12/h8,10-16H,1-7H2/t10-,11?,12?,13+,14-/m0/s1
InChIKeyLZNFTMFXUPTAMI-MGYRSQIZSA-N
MW222.33 g/mol
LogP2.25
Rot. Bonds

About (4bR,10R,10aS)-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydrophenanthrene-1,10-diol

(4bR,10R,10aS)-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydrophenanthrene-1,10-diol (PubChem CID 100936275) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (4bR,10R,10aS)-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydrophenanthrene-1,10-diol.

Molecular Properties

Compound Name(4bR,10R,10aS)-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydrophenanthrene-1,10-diol
PubChem CID100936275
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(4bR,10R,10aS)-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydrophenanthrene-1,10-diol
SMILESOC1CCCC2[C@@H]1[C@H](O)C=C1CCCC[C@@H]12
InChIInChI=1S/C14H22O2/c15-12-7-3-6-11-10-5-2-1-4-9(10)8-13(16)14(11)12/h8,10-16H,1-7H2/t10-,11?,12?,13+,14-/m0/s1
InChIKeyLZNFTMFXUPTAMI-MGYRSQIZSA-N
XLogP2.25
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4bR,10R,10aS)-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydrophenanthrene-1,10-diol?
The IUPAC name of (4bR,10R,10aS)-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydrophenanthrene-1,10-diol (CID 100936275) is (4bR,10R,10aS)-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydrophenanthrene-1,10-diol.
What is the SMILES notation for (4bR,10R,10aS)-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydrophenanthrene-1,10-diol?
The canonical SMILES for (4bR,10R,10aS)-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydrophenanthrene-1,10-diol is OC1CCCC2[C@@H]1[C@H](O)C=C1CCCC[C@@H]12.
What is the InChIKey of (4bR,10R,10aS)-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydrophenanthrene-1,10-diol?
The InChIKey is LZNFTMFXUPTAMI-MGYRSQIZSA-N. The full InChI is InChI=1S/C14H22O2/c15-12-7-3-6-11-10-5-2-1-4-9(10)8-13(16)14(11)12/h8,10-16H,1-7H2/t10-,11?,12?,13+,14-/m0/s1.
What are the key properties of (4bR,10R,10aS)-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydrophenanthrene-1,10-diol?
(4bR,10R,10aS)-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydrophenanthrene-1,10-diol has a molecular weight of 222.33 g/mol, XLogP of 2.25, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4bR,10R,10aS)-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydrophenanthrene-1,10-diol is sourced from PubChem (CID 100936275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).