(3aR,5aS,9aS,9bR)-3a-ethyl-6,6,9a-trimethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalene;(3aR,5aS,9aR,9bS)-3a-ethyl-6,6,9a-trimethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran

C35H62O — CID 158276597

IUPAC(3aR,5aS,9aS,9bR)-3a-ethyl-6,6,9a-trimethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalene;(3aR,5aS,9aR,9bS)-3a-ethyl-6,6,9a-trimethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran
SMILESCC[C@@]12CC[C@H]3C(C)(C)CCC[C@@]3(C)[C@@H]1CCO2.CC[C@]12CCC[C@H]1[C@@]1(C)CCCC(C)(C)[C@@H]1CC2
InChIInChI=1S/C18H32.C17H30O/c1-5-18-12-6-8-15(18)17(4)11-7-10-16(2,3)14(17)9-13-18;1-5-17-11-7-13-15(2,3)9-6-10-16(13,4)14(17)8-12-18-17/h14-15H,5-13H2,1-4H3;13-14H,5-12H2,1-4H3/t14-,15-,17-,18+;13-,14-,16+,17+/m00/s1
InChIKeyGJRKGGGYVBNKLZ-XGOXRTFRSA-N
MW498.88 g/mol
LogP10.61
Rot. Bonds2

About (3aR,5aS,9aS,9bR)-3a-ethyl-6,6,9a-trimethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalene;(3aR,5aS,9aR,9bS)-3a-ethyl-6,6,9a-trimethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran

(3aR,5aS,9aS,9bR)-3a-ethyl-6,6,9a-trimethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalene;(3aR,5aS,9aR,9bS)-3a-ethyl-6,6,9a-trimethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran (PubChem CID 158276597) has the molecular formula C35H62O and a molecular weight of 498.88 g/mol. Its IUPAC name is (3aR,5aS,9aS,9bR)-3a-ethyl-6,6,9a-trimethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalene;(3aR,5aS,9aR,9bS)-3a-ethyl-6,6,9a-trimethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran.

Molecular Properties

Compound Name(3aR,5aS,9aS,9bR)-3a-ethyl-6,6,9a-trimethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalene;(3aR,5aS,9aR,9bS)-3a-ethyl-6,6,9a-trimethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran
PubChem CID158276597
Molecular FormulaC35H62O
Molecular Weight498.88 g/mol
Exact Mass498.48
IUPAC Name(3aR,5aS,9aS,9bR)-3a-ethyl-6,6,9a-trimethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalene;(3aR,5aS,9aR,9bS)-3a-ethyl-6,6,9a-trimethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran
SMILESCC[C@@]12CC[C@H]3C(C)(C)CCC[C@@]3(C)[C@@H]1CCO2.CC[C@]12CCC[C@H]1[C@@]1(C)CCCC(C)(C)[C@@H]1CC2
InChIInChI=1S/C18H32.C17H30O/c1-5-18-12-6-8-15(18)17(4)11-7-10-16(2,3)14(17)9-13-18;1-5-17-11-7-13-15(2,3)9-6-10-16(13,4)14(17)8-12-18-17/h14-15H,5-13H2,1-4H3;13-14H,5-12H2,1-4H3/t14-,15-,17-,18+;13-,14-,16+,17+/m00/s1
InChIKeyGJRKGGGYVBNKLZ-XGOXRTFRSA-N
XLogP10.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.88
LogP ≤ 510.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (3aR,5aS,9aS,9bR)-3a-ethyl-6,6,9a-trimethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalene;(3aR,5aS,9aR,9bS)-3a-ethyl-6,6,9a-trimethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran with MolForge

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Related Compounds

(3aR,9aS,9bS)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran
CID 11107366
(3aS,5aS,9aR,9bS)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran
CID 12838595
(3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran;(3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one;3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran;3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one
CID 159370591
(4aS,4bS,8aS,10aR)-4b,8,8,10a-tetramethyl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthrene
CID 162890936
(4aS,4bR,6aR,7S,10aR,10bR,12aS)-1,1,4a,7,10a,10b-hexamethyl-7-propyl-3,4,4b,5,6,6a,8,9,10,11,12,12a-dodecahydro-2H-chrysene
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(5,5-dimethyl-1-bicyclo[4.2.0]octanyl)methanethiol
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Frequently Asked Questions

What is the IUPAC name of (3aR,5aS,9aS,9bR)-3a-ethyl-6,6,9a-trimethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalene;(3aR,5aS,9aR,9bS)-3a-ethyl-6,6,9a-trimethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran?
The IUPAC name of (3aR,5aS,9aS,9bR)-3a-ethyl-6,6,9a-trimethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalene;(3aR,5aS,9aR,9bS)-3a-ethyl-6,6,9a-trimethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran (CID 158276597) is (3aR,5aS,9aS,9bR)-3a-ethyl-6,6,9a-trimethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalene;(3aR,5aS,9aR,9bS)-3a-ethyl-6,6,9a-trimethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran.
What is the SMILES notation for (3aR,5aS,9aS,9bR)-3a-ethyl-6,6,9a-trimethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalene;(3aR,5aS,9aR,9bS)-3a-ethyl-6,6,9a-trimethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran?
The canonical SMILES for (3aR,5aS,9aS,9bR)-3a-ethyl-6,6,9a-trimethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalene;(3aR,5aS,9aR,9bS)-3a-ethyl-6,6,9a-trimethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran is CC[C@@]12CC[C@H]3C(C)(C)CCC[C@@]3(C)[C@@H]1CCO2.CC[C@]12CCC[C@H]1[C@@]1(C)CCCC(C)(C)[C@@H]1CC2.
What is the InChIKey of (3aR,5aS,9aS,9bR)-3a-ethyl-6,6,9a-trimethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalene;(3aR,5aS,9aR,9bS)-3a-ethyl-6,6,9a-trimethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran?
The InChIKey is GJRKGGGYVBNKLZ-XGOXRTFRSA-N. The full InChI is InChI=1S/C18H32.C17H30O/c1-5-18-12-6-8-15(18)17(4)11-7-10-16(2,3)14(17)9-13-18;1-5-17-11-7-13-15(2,3)9-6-10-16(13,4)14(17)8-12-18-17/h14-15H,5-13H2,1-4H3;13-14H,5-12H2,1-4H3/t14-,15-,17-,18+;13-,14-,16+,17+/m00/s1.
What are the key properties of (3aR,5aS,9aS,9bR)-3a-ethyl-6,6,9a-trimethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalene;(3aR,5aS,9aR,9bS)-3a-ethyl-6,6,9a-trimethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran?
(3aR,5aS,9aS,9bR)-3a-ethyl-6,6,9a-trimethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalene;(3aR,5aS,9aR,9bS)-3a-ethyl-6,6,9a-trimethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran has a molecular weight of 498.88 g/mol, XLogP of 10.61, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5aS,9aS,9bR)-3a-ethyl-6,6,9a-trimethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalene;(3aR,5aS,9aR,9bS)-3a-ethyl-6,6,9a-trimethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran is sourced from PubChem (CID 158276597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).