(3S,4aR,10aS,10bR)-3-ethyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene

C20H36O — CID 134865821

IUPAC(3S,4aR,10aS,10bR)-3-ethyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene
SMILESCC[C@@]1(C)CC[C@H]2[C@@](C)(CCC3C(C)(C)CCC[C@@]32C)O1
InChIInChI=1S/C20H36O/c1-7-18(4)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)21-18/h15-16H,7-14H2,1-6H3/t15?,16-,18+,19+,20-/m1/s1
InChIKeySLFCXLVFQZYEBA-FFADBYAMSA-N
MW292.51 g/mol
LogP5.97
Rot. Bonds1

About (3S,4aR,10aS,10bR)-3-ethyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene

(3S,4aR,10aS,10bR)-3-ethyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene (PubChem CID 134865821) has the molecular formula C20H36O and a molecular weight of 292.51 g/mol. Its IUPAC name is (3S,4aR,10aS,10bR)-3-ethyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene.

Molecular Properties

Compound Name(3S,4aR,10aS,10bR)-3-ethyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene
PubChem CID134865821
Molecular FormulaC20H36O
Molecular Weight292.51 g/mol
Exact Mass292.28
IUPAC Name(3S,4aR,10aS,10bR)-3-ethyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene
SMILESCC[C@@]1(C)CC[C@H]2[C@@](C)(CCC3C(C)(C)CCC[C@@]32C)O1
InChIInChI=1S/C20H36O/c1-7-18(4)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)21-18/h15-16H,7-14H2,1-6H3/t15?,16-,18+,19+,20-/m1/s1
InChIKeySLFCXLVFQZYEBA-FFADBYAMSA-N
XLogP5.97
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.51
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (3S,4aR,10aS,10bR)-3-ethyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene with MolForge

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Related Compounds

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]ethanol
CID 14830291
(1S,5R,6S,8R)-5,6,9,9-tetramethyl-10-oxatricyclo[6.2.2.01,6]dodecane
CID 101602276
Onoceranoxide
CID 21672657
(1R,2S,7S,10R)-2,6,6,10-tetramethyl-11-oxatricyclo[8.6.0.02,7]hexadecane
CID 46223220
(3R,4aS,6aS,10aR,10bR)-3,4a,7,7,10a-pentamethyl-3-[(2R)-oxiran-2-yl]-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene
CID 163029782
(1R,3R,6S,11S,12S,15R,16S,21S)-1,3,7,7,11,16,20,20-octamethyl-2-oxapentacyclo[13.8.0.03,12.06,11.016,21]tricosane
CID 163042414
(1R,3R,6S,11S,12R,15R,16S,21R)-1,3,7,7,11,16,20,20-octamethyl-2-oxapentacyclo[13.8.0.03,12.06,11.016,21]tricosane
CID 163042415
2-[(3S,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]ethyl acetate
CID 163044301
2-[(3S,4aS,6aS,10aR,10bS)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]ethanol
CID 163095825
2-[(3R,4aS,6aS,10aR,10bS)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]ethanol
CID 163095826
2-[(3S,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]ethanol
CID 163095827
Picrasane
CID 9548710

Frequently Asked Questions

What is the IUPAC name of (3S,4aR,10aS,10bR)-3-ethyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene?
The IUPAC name of (3S,4aR,10aS,10bR)-3-ethyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene (CID 134865821) is (3S,4aR,10aS,10bR)-3-ethyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene.
What is the SMILES notation for (3S,4aR,10aS,10bR)-3-ethyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene?
The canonical SMILES for (3S,4aR,10aS,10bR)-3-ethyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene is CC[C@@]1(C)CC[C@H]2[C@@](C)(CCC3C(C)(C)CCC[C@@]32C)O1.
What is the InChIKey of (3S,4aR,10aS,10bR)-3-ethyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene?
The InChIKey is SLFCXLVFQZYEBA-FFADBYAMSA-N. The full InChI is InChI=1S/C20H36O/c1-7-18(4)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)21-18/h15-16H,7-14H2,1-6H3/t15?,16-,18+,19+,20-/m1/s1.
What are the key properties of (3S,4aR,10aS,10bR)-3-ethyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene?
(3S,4aR,10aS,10bR)-3-ethyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene has a molecular weight of 292.51 g/mol, XLogP of 5.97, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aR,10aS,10bR)-3-ethyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene is sourced from PubChem (CID 134865821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).