(3aS,5aR,6R,8aR,8bR)-5a-methyl-6-(6-methylhepta-1,5-dien-2-yl)-1,3a,4,5,6,7,8a,8b-octahydrocyclopenta[e][1]benzofuran-2,8-dione

C20H28O3 — CID 139114535

IUPAC(3aS,5aR,6R,8aR,8bR)-5a-methyl-6-(6-methylhepta-1,5-dien-2-yl)-1,3a,4,5,6,7,8a,8b-octahydrocyclopenta[e][1]benzofuran-2,8-dione
SMILESC=C(CCC=C(C)C)[C@H]1CC(=O)[C@@H]2[C@H]3CC(=O)O[C@H]3CC[C@]12C
InChIInChI=1S/C20H28O3/c1-12(2)6-5-7-13(3)15-11-16(21)19-14-10-18(22)23-17(14)8-9-20(15,19)4/h6,14-15,17,19H,3,5,7-11H2,1-2,4H3/t14-,15+,17-,19-,20+/m0/s1
InChIKeyXBOHEIHPRXJFDR-KZXACLCXSA-N
MW316.44 g/mol
LogP4.23
Rot. Bonds4

About (3aS,5aR,6R,8aR,8bR)-5a-methyl-6-(6-methylhepta-1,5-dien-2-yl)-1,3a,4,5,6,7,8a,8b-octahydrocyclopenta[e][1]benzofuran-2,8-dione

(3aS,5aR,6R,8aR,8bR)-5a-methyl-6-(6-methylhepta-1,5-dien-2-yl)-1,3a,4,5,6,7,8a,8b-octahydrocyclopenta[e][1]benzofuran-2,8-dione (PubChem CID 139114535) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (3aS,5aR,6R,8aR,8bR)-5a-methyl-6-(6-methylhepta-1,5-dien-2-yl)-1,3a,4,5,6,7,8a,8b-octahydrocyclopenta[e][1]benzofuran-2,8-dione.

Molecular Properties

Compound Name(3aS,5aR,6R,8aR,8bR)-5a-methyl-6-(6-methylhepta-1,5-dien-2-yl)-1,3a,4,5,6,7,8a,8b-octahydrocyclopenta[e][1]benzofuran-2,8-dione
PubChem CID139114535
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(3aS,5aR,6R,8aR,8bR)-5a-methyl-6-(6-methylhepta-1,5-dien-2-yl)-1,3a,4,5,6,7,8a,8b-octahydrocyclopenta[e][1]benzofuran-2,8-dione
SMILESC=C(CCC=C(C)C)[C@H]1CC(=O)[C@@H]2[C@H]3CC(=O)O[C@H]3CC[C@]12C
InChIInChI=1S/C20H28O3/c1-12(2)6-5-7-13(3)15-11-16(21)19-14-10-18(22)23-17(14)8-9-20(15,19)4/h6,14-15,17,19H,3,5,7-11H2,1-2,4H3/t14-,15+,17-,19-,20+/m0/s1
InChIKeyXBOHEIHPRXJFDR-KZXACLCXSA-N
XLogP4.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aS,5aR,6R,8aR,8bR)-5a-methyl-6-(6-methylhepta-1,5-dien-2-yl)-1,3a,4,5,6,7,8a,8b-octahydrocyclopenta[e][1]benzofuran-2,8-dione with MolForge

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Related Compounds

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CID 637031
(1S,2S,6S,8S,11S)-6-methyl-5-methylidene-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-7,10-dione
CID 154497096
3-Methyl-5-[2-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)propyl]oxolan-2-one
CID 634903
(3aS,5aR,6R,8aR,8bR)-5a-methyl-6-[(2R)-6-methylhept-5-en-2-yl]-1,3a,4,5,6,7,8a,8b-octahydrocyclopenta[e][1]benzofuran-2,8-dione
CID 12193024
methyl 2-[(1R,3aR,4R,5S,7aR)-5-hydroxy-7a-methyl-1-[(2R)-6-methylhept-5-en-2-yl]-3-oxo-2,3a,4,5,6,7-hexahydro-1H-inden-4-yl]acetate
CID 12193025
Methyl 3-[3a,6,9b-trimethyl-3-[1-(4-methyl-5-oxooxolan-2-yl)propan-2-yl]-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-6-yl]propanoate
CID 14778379
6-Methyl-5-methylidene-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-7,10-dione
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CID 163195256
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CID 254885
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CID 46896150

Frequently Asked Questions

What is the IUPAC name of (3aS,5aR,6R,8aR,8bR)-5a-methyl-6-(6-methylhepta-1,5-dien-2-yl)-1,3a,4,5,6,7,8a,8b-octahydrocyclopenta[e][1]benzofuran-2,8-dione?
The IUPAC name of (3aS,5aR,6R,8aR,8bR)-5a-methyl-6-(6-methylhepta-1,5-dien-2-yl)-1,3a,4,5,6,7,8a,8b-octahydrocyclopenta[e][1]benzofuran-2,8-dione (CID 139114535) is (3aS,5aR,6R,8aR,8bR)-5a-methyl-6-(6-methylhepta-1,5-dien-2-yl)-1,3a,4,5,6,7,8a,8b-octahydrocyclopenta[e][1]benzofuran-2,8-dione.
What is the SMILES notation for (3aS,5aR,6R,8aR,8bR)-5a-methyl-6-(6-methylhepta-1,5-dien-2-yl)-1,3a,4,5,6,7,8a,8b-octahydrocyclopenta[e][1]benzofuran-2,8-dione?
The canonical SMILES for (3aS,5aR,6R,8aR,8bR)-5a-methyl-6-(6-methylhepta-1,5-dien-2-yl)-1,3a,4,5,6,7,8a,8b-octahydrocyclopenta[e][1]benzofuran-2,8-dione is C=C(CCC=C(C)C)[C@H]1CC(=O)[C@@H]2[C@H]3CC(=O)O[C@H]3CC[C@]12C.
What is the InChIKey of (3aS,5aR,6R,8aR,8bR)-5a-methyl-6-(6-methylhepta-1,5-dien-2-yl)-1,3a,4,5,6,7,8a,8b-octahydrocyclopenta[e][1]benzofuran-2,8-dione?
The InChIKey is XBOHEIHPRXJFDR-KZXACLCXSA-N. The full InChI is InChI=1S/C20H28O3/c1-12(2)6-5-7-13(3)15-11-16(21)19-14-10-18(22)23-17(14)8-9-20(15,19)4/h6,14-15,17,19H,3,5,7-11H2,1-2,4H3/t14-,15+,17-,19-,20+/m0/s1.
What are the key properties of (3aS,5aR,6R,8aR,8bR)-5a-methyl-6-(6-methylhepta-1,5-dien-2-yl)-1,3a,4,5,6,7,8a,8b-octahydrocyclopenta[e][1]benzofuran-2,8-dione?
(3aS,5aR,6R,8aR,8bR)-5a-methyl-6-(6-methylhepta-1,5-dien-2-yl)-1,3a,4,5,6,7,8a,8b-octahydrocyclopenta[e][1]benzofuran-2,8-dione has a molecular weight of 316.44 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5aR,6R,8aR,8bR)-5a-methyl-6-(6-methylhepta-1,5-dien-2-yl)-1,3a,4,5,6,7,8a,8b-octahydrocyclopenta[e][1]benzofuran-2,8-dione is sourced from PubChem (CID 139114535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).