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

C20H36O5 — CID 68592120

IUPAC1-[(3S,4aR,6aR,7S,10aS,10bR)-3,7-bis(hydroxymethyl)-4a,7,10a-trimethyl-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]3CC[C@](CO)(C(O)CO)O[C@]3(C)CC[C@@H]12
InChIInChI=1S/C20H36O5/c1-17(12-22)7-4-8-18(2)14(17)5-9-19(3)15(18)6-10-20(13-23,25-19)16(24)11-21/h14-16,21-24H,4-13H2,1-3H3/t14-,15+,16?,17+,18-,19+,20-/m0/s1
InChIKeyQITHTXVPNGVLMD-NXJGUFMOSA-N
MW356.50 g/mol
LogP1.85
Rot. Bonds4

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

1-[(3S,4aR,6aR,7S,10aS,10bR)-3,7-bis(hydroxymethyl)-4a,7,10a-trimethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]ethane-1,2-diol (PubChem CID 68592120) has the molecular formula C20H36O5 and a molecular weight of 356.50 g/mol. Its IUPAC name is 1-[(3S,4aR,6aR,7S,10aS,10bR)-3,7-bis(hydroxymethyl)-4a,7,10a-trimethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[(3S,4aR,6aR,7S,10aS,10bR)-3,7-bis(hydroxymethyl)-4a,7,10a-trimethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]ethane-1,2-diol
PubChem CID68592120
Molecular FormulaC20H36O5
Molecular Weight356.50 g/mol
Exact Mass356.26
IUPAC Name1-[(3S,4aR,6aR,7S,10aS,10bR)-3,7-bis(hydroxymethyl)-4a,7,10a-trimethyl-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]3CC[C@](CO)(C(O)CO)O[C@]3(C)CC[C@@H]12
InChIInChI=1S/C20H36O5/c1-17(12-22)7-4-8-18(2)14(17)5-9-19(3)15(18)6-10-20(13-23,25-19)16(24)11-21/h14-16,21-24H,4-13H2,1-3H3/t14-,15+,16?,17+,18-,19+,20-/m0/s1
InChIKeyQITHTXVPNGVLMD-NXJGUFMOSA-N
XLogP1.85
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.50
LogP ≤ 51.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 1-[(3S,4aR,6aR,7S,10aS,10bR)-3,7-bis(hydroxymethyl)-4a,7,10a-trimethyl-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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Related Compounds

[(3S,4aR,6aR,7R,10aS,10bS)-3-ethenyl-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-7-yl]methanol
CID 162916432
[(3S,4aS,6aR,7S,10aR,10bR)-3-ethenyl-3-(hydroxymethyl)-4a,7,10a-trimethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-7-yl]methanol
CID 162938746
[3-ethenyl-3-(hydroxymethyl)-4a,7,10a-trimethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-7-yl]methanol
CID 14167673
[(1S,4R,9R,10S,13S)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methanol
CID 123238971
[(1R,5R,9S,13S)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methanol
CID 23872146
1,5-bis(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 78072368
(3-ethenyl-4a,7,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl)methanol
CID 14287244
[(4bR)-8a-ethyl-1,4a,7,7-tetramethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-1-yl]methanol
CID 163805521
(1S,4S,5S,9S,10R,12S,13S)-5-(hydroxymethyl)-5,9,13-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecan-13-ol
CID 163032303
(1R,4aS,4bR,7R,8aR,10aR)-7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-8a-ol
CID 22213506
2-[(3R,4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]acetic acid
CID 14830297
(1R,4S,5R,9S,10S,13S)-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-13-ol
CID 162948047

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4aR,6aR,7S,10aS,10bR)-3,7-bis(hydroxymethyl)-4a,7,10a-trimethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]ethane-1,2-diol?
The IUPAC name of 1-[(3S,4aR,6aR,7S,10aS,10bR)-3,7-bis(hydroxymethyl)-4a,7,10a-trimethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]ethane-1,2-diol (CID 68592120) is 1-[(3S,4aR,6aR,7S,10aS,10bR)-3,7-bis(hydroxymethyl)-4a,7,10a-trimethyl-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 1-[(3S,4aR,6aR,7S,10aS,10bR)-3,7-bis(hydroxymethyl)-4a,7,10a-trimethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]ethane-1,2-diol?
The canonical SMILES for 1-[(3S,4aR,6aR,7S,10aS,10bR)-3,7-bis(hydroxymethyl)-4a,7,10a-trimethyl-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]3CC[C@](CO)(C(O)CO)O[C@]3(C)CC[C@@H]12.
What is the InChIKey of 1-[(3S,4aR,6aR,7S,10aS,10bR)-3,7-bis(hydroxymethyl)-4a,7,10a-trimethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]ethane-1,2-diol?
The InChIKey is QITHTXVPNGVLMD-NXJGUFMOSA-N. The full InChI is InChI=1S/C20H36O5/c1-17(12-22)7-4-8-18(2)14(17)5-9-19(3)15(18)6-10-20(13-23,25-19)16(24)11-21/h14-16,21-24H,4-13H2,1-3H3/t14-,15+,16?,17+,18-,19+,20-/m0/s1.
What are the key properties of 1-[(3S,4aR,6aR,7S,10aS,10bR)-3,7-bis(hydroxymethyl)-4a,7,10a-trimethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]ethane-1,2-diol?
1-[(3S,4aR,6aR,7S,10aS,10bR)-3,7-bis(hydroxymethyl)-4a,7,10a-trimethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]ethane-1,2-diol has a molecular weight of 356.50 g/mol, XLogP of 1.85, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4aR,6aR,7S,10aS,10bR)-3,7-bis(hydroxymethyl)-4a,7,10a-trimethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]ethane-1,2-diol is sourced from PubChem (CID 68592120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).