(1R)-1-[(3R,4aS,6aS,7S,10aR,10bS)-7-(hydroxymethyl)-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]ethane-1,2-diol

C20H36O4 — CID 101289609

IUPAC(1R)-1-[(3R,4aS,6aS,7S,10aR,10bS)-7-(hydroxymethyl)-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]ethane-1,2-diol
SMILESC[C@]1(CO)CCC[C@]2(C)[C@@H]1CC[C@]1(C)O[C@@](C)([C@H](O)CO)CC[C@@H]21
InChIInChI=1S/C20H36O4/c1-17(13-22)8-5-9-18(2)14(17)6-10-19(3)15(18)7-11-20(4,24-19)16(23)12-21/h14-16,21-23H,5-13H2,1-4H3/t14-,15+,16-,17-,18-,19+,20-/m1/s1
InChIKeyHVPOUKMBNCGQNV-RCGQGYBOSA-N
MW340.50 g/mol
LogP2.88
Rot. Bonds3

About (1R)-1-[(3R,4aS,6aS,7S,10aR,10bS)-7-(hydroxymethyl)-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]ethane-1,2-diol

(1R)-1-[(3R,4aS,6aS,7S,10aR,10bS)-7-(hydroxymethyl)-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]ethane-1,2-diol (PubChem CID 101289609) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is (1R)-1-[(3R,4aS,6aS,7S,10aR,10bS)-7-(hydroxymethyl)-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]ethane-1,2-diol.

Molecular Properties

Compound Name(1R)-1-[(3R,4aS,6aS,7S,10aR,10bS)-7-(hydroxymethyl)-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]ethane-1,2-diol
PubChem CID101289609
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Name(1R)-1-[(3R,4aS,6aS,7S,10aR,10bS)-7-(hydroxymethyl)-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]ethane-1,2-diol
SMILESC[C@]1(CO)CCC[C@]2(C)[C@@H]1CC[C@]1(C)O[C@@](C)([C@H](O)CO)CC[C@@H]21
InChIInChI=1S/C20H36O4/c1-17(13-22)8-5-9-18(2)14(17)6-10-19(3)15(18)7-11-20(4,24-19)16(23)12-21/h14-16,21-23H,5-13H2,1-4H3/t14-,15+,16-,17-,18-,19+,20-/m1/s1
InChIKeyHVPOUKMBNCGQNV-RCGQGYBOSA-N
XLogP2.88
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.50
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1R)-1-[(3R,4aS,6aS,7S,10aR,10bS)-7-(hydroxymethyl)-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]ethane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(3R,4aS,6aS,7S,10aR,10bS)-7-(hydroxymethyl)-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]ethane-1,2-diol?
The IUPAC name of (1R)-1-[(3R,4aS,6aS,7S,10aR,10bS)-7-(hydroxymethyl)-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]ethane-1,2-diol (CID 101289609) is (1R)-1-[(3R,4aS,6aS,7S,10aR,10bS)-7-(hydroxymethyl)-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]ethane-1,2-diol.
What is the SMILES notation for (1R)-1-[(3R,4aS,6aS,7S,10aR,10bS)-7-(hydroxymethyl)-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]ethane-1,2-diol?
The canonical SMILES for (1R)-1-[(3R,4aS,6aS,7S,10aR,10bS)-7-(hydroxymethyl)-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]ethane-1,2-diol is C[C@]1(CO)CCC[C@]2(C)[C@@H]1CC[C@]1(C)O[C@@](C)([C@H](O)CO)CC[C@@H]21.
What is the InChIKey of (1R)-1-[(3R,4aS,6aS,7S,10aR,10bS)-7-(hydroxymethyl)-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]ethane-1,2-diol?
The InChIKey is HVPOUKMBNCGQNV-RCGQGYBOSA-N. The full InChI is InChI=1S/C20H36O4/c1-17(13-22)8-5-9-18(2)14(17)6-10-19(3)15(18)7-11-20(4,24-19)16(23)12-21/h14-16,21-23H,5-13H2,1-4H3/t14-,15+,16-,17-,18-,19+,20-/m1/s1.
What are the key properties of (1R)-1-[(3R,4aS,6aS,7S,10aR,10bS)-7-(hydroxymethyl)-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]ethane-1,2-diol?
(1R)-1-[(3R,4aS,6aS,7S,10aR,10bS)-7-(hydroxymethyl)-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]ethane-1,2-diol has a molecular weight of 340.50 g/mol, XLogP of 2.88, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(3R,4aS,6aS,7S,10aR,10bS)-7-(hydroxymethyl)-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]ethane-1,2-diol is sourced from PubChem (CID 101289609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).