(2R)-2-[(4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propane-1,2-diol

C20H30O3 — CID 72705065

IUPAC(2R)-2-[(4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propane-1,2-diol
SMILESC[C@]1(CO)CCC[C@]2(C)c3ccc([C@@](C)(O)CO)cc3CC[C@@H]12
InChIInChI=1S/C20H30O3/c1-18(12-21)9-4-10-19(2)16-7-6-15(20(3,23)13-22)11-14(16)5-8-17(18)19/h6-7,11,17,21-23H,4-5,8-10,12-13H2,1-3H3/t17-,18+,19+,20-/m0/s1
InChIKeyJGNPUBAMNFDQHS-NMLBUPMWSA-N
MW318.46 g/mol
LogP2.89
Rot. Bonds3

About (2R)-2-[(4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propane-1,2-diol

(2R)-2-[(4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propane-1,2-diol (PubChem CID 72705065) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (2R)-2-[(4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propane-1,2-diol.

Molecular Properties

Compound Name(2R)-2-[(4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propane-1,2-diol
PubChem CID72705065
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(2R)-2-[(4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propane-1,2-diol
SMILESC[C@]1(CO)CCC[C@]2(C)c3ccc([C@@](C)(O)CO)cc3CC[C@@H]12
InChIInChI=1S/C20H30O3/c1-18(12-21)9-4-10-19(2)16-7-6-15(20(3,23)13-22)11-14(16)5-8-17(18)19/h6-7,11,17,21-23H,4-5,8-10,12-13H2,1-3H3/t17-,18+,19+,20-/m0/s1
InChIKeyJGNPUBAMNFDQHS-NMLBUPMWSA-N
XLogP2.89
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2R)-2-[(4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propane-1,2-diol?
The IUPAC name of (2R)-2-[(4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propane-1,2-diol (CID 72705065) is (2R)-2-[(4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propane-1,2-diol.
What is the SMILES notation for (2R)-2-[(4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propane-1,2-diol?
The canonical SMILES for (2R)-2-[(4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propane-1,2-diol is C[C@]1(CO)CCC[C@]2(C)c3ccc([C@@](C)(O)CO)cc3CC[C@@H]12.
What is the InChIKey of (2R)-2-[(4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propane-1,2-diol?
The InChIKey is JGNPUBAMNFDQHS-NMLBUPMWSA-N. The full InChI is InChI=1S/C20H30O3/c1-18(12-21)9-4-10-19(2)16-7-6-15(20(3,23)13-22)11-14(16)5-8-17(18)19/h6-7,11,17,21-23H,4-5,8-10,12-13H2,1-3H3/t17-,18+,19+,20-/m0/s1.
What are the key properties of (2R)-2-[(4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propane-1,2-diol?
(2R)-2-[(4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propane-1,2-diol has a molecular weight of 318.46 g/mol, XLogP of 2.89, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propane-1,2-diol is sourced from PubChem (CID 72705065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).