(3aS,4R,5R,6aR)-5-methyl-4-[(E,3R)-3,4,5,5-tetramethyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

C21H32O — CID 70934609

IUPAC(3aS,4R,5R,6aR)-5-methyl-4-[(E,3R)-3,4,5,5-tetramethyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESCC#CC(C)(C)C(C)[C@H](C)/C=C/[C@@H]1[C@H]2CC(=O)C[C@H]2C[C@H]1C
InChIInChI=1S/C21H32O/c1-7-10-21(5,6)16(4)14(2)8-9-19-15(3)11-17-12-18(22)13-20(17)19/h8-9,14-17,19-20H,11-13H2,1-6H3/b9-8+/t14-,15-,16?,17-,19+,20+/m1/s1
InChIKeyHAEVMJCZXIPZLR-MMGLVEQYSA-N
MW300.49 g/mol
LogP5.12
Rot. Bonds4

About (3aS,4R,5R,6aR)-5-methyl-4-[(E,3R)-3,4,5,5-tetramethyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

(3aS,4R,5R,6aR)-5-methyl-4-[(E,3R)-3,4,5,5-tetramethyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (PubChem CID 70934609) has the molecular formula C21H32O and a molecular weight of 300.49 g/mol. Its IUPAC name is (3aS,4R,5R,6aR)-5-methyl-4-[(E,3R)-3,4,5,5-tetramethyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.

Molecular Properties

Compound Name(3aS,4R,5R,6aR)-5-methyl-4-[(E,3R)-3,4,5,5-tetramethyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
PubChem CID70934609
Molecular FormulaC21H32O
Molecular Weight300.49 g/mol
Exact Mass300.25
IUPAC Name(3aS,4R,5R,6aR)-5-methyl-4-[(E,3R)-3,4,5,5-tetramethyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESCC#CC(C)(C)C(C)[C@H](C)/C=C/[C@@H]1[C@H]2CC(=O)C[C@H]2C[C@H]1C
InChIInChI=1S/C21H32O/c1-7-10-21(5,6)16(4)14(2)8-9-19-15(3)11-17-12-18(22)13-20(17)19/h8-9,14-17,19-20H,11-13H2,1-6H3/b9-8+/t14-,15-,16?,17-,19+,20+/m1/s1
InChIKeyHAEVMJCZXIPZLR-MMGLVEQYSA-N
XLogP5.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.49
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3aS,4R,5R,6aR)-5-methyl-4-[(E,3R)-3,4,5,5-tetramethyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one with MolForge

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Related Compounds

(1S,5S,6R)-6-methylbicyclo[3.2.0]heptan-3-one
CID 89088579
5-hydroxy-4-(3-hydroxy-4-methyloct-1-en-6-ynyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 76667092
(3aS,4R,5R,6aR)-4-[(E,3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 18648334
(3aS,4R,5R,6aR)-4-[(3S,4R)-4-fluoro-3-hydroxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 70586483
5-hydroxy-4-(3-hydroxy-4-methylocta-1,7-dienyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 57114894
(E,3R)-1-[(1'R,2'R,3'aR,6'aS)-2'-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]-4,5,5-trimethyloct-1-en-6-yn-3-ol
CID 58025211
(3aS,4S,5R,6aR)-5-hydroxy-4-[(3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 57184568
(3aR,4R,5R,6aS)-5-methyl-4-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 22813160
(2S,6R,8S)-8-methyltricyclo[5.2.1.02,6]decan-4-one
CID 135037584
tert-butyl 2-[(2E)-2-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetate
CID 101383700
5-hydroxy-6a-methyl-4-(3,5,5-trihydroxy-4-methyloct-1-en-6-ynyl)-1,3,3a,4,5,6-hexahydropentalen-2-one
CID 123925187
(5R)-6-propan-2-ylbicyclo[3.1.0]hexan-3-one
CID 134443469

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5R,6aR)-5-methyl-4-[(E,3R)-3,4,5,5-tetramethyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The IUPAC name of (3aS,4R,5R,6aR)-5-methyl-4-[(E,3R)-3,4,5,5-tetramethyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (CID 70934609) is (3aS,4R,5R,6aR)-5-methyl-4-[(E,3R)-3,4,5,5-tetramethyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.
What is the SMILES notation for (3aS,4R,5R,6aR)-5-methyl-4-[(E,3R)-3,4,5,5-tetramethyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The canonical SMILES for (3aS,4R,5R,6aR)-5-methyl-4-[(E,3R)-3,4,5,5-tetramethyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is CC#CC(C)(C)C(C)[C@H](C)/C=C/[C@@H]1[C@H]2CC(=O)C[C@H]2C[C@H]1C.
What is the InChIKey of (3aS,4R,5R,6aR)-5-methyl-4-[(E,3R)-3,4,5,5-tetramethyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The InChIKey is HAEVMJCZXIPZLR-MMGLVEQYSA-N. The full InChI is InChI=1S/C21H32O/c1-7-10-21(5,6)16(4)14(2)8-9-19-15(3)11-17-12-18(22)13-20(17)19/h8-9,14-17,19-20H,11-13H2,1-6H3/b9-8+/t14-,15-,16?,17-,19+,20+/m1/s1.
What are the key properties of (3aS,4R,5R,6aR)-5-methyl-4-[(E,3R)-3,4,5,5-tetramethyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
(3aS,4R,5R,6aR)-5-methyl-4-[(E,3R)-3,4,5,5-tetramethyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one has a molecular weight of 300.49 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,5R,6aR)-5-methyl-4-[(E,3R)-3,4,5,5-tetramethyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is sourced from PubChem (CID 70934609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).