methyl (4Z)-4-[(3aS,4R,5R)-5-hydroxy-4-[(E)-4-methyl-3-oxooct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]butanoate

C22H30O4 — CID 170376075

IUPACmethyl (4Z)-4-[(3aS,4R,5R)-5-hydroxy-4-[(E)-4-methyl-3-oxooct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]butanoate
SMILESCC#CCC(C)C(=O)/C=C/[C@H]1[C@H](O)CC2C/C(=C/CCC(=O)OC)C[C@@H]21
InChIInChI=1S/C22H30O4/c1-4-5-7-15(2)20(23)11-10-18-19-13-16(8-6-9-22(25)26-3)12-17(19)14-21(18)24/h8,10-11,15,17-19,21,24H,6-7,9,12-14H2,1-3H3/b11-10+,16-8-/t15?,17?,18-,19+,21-/m1/s1
InChIKeyZTYGDKRXIDSXKV-ZVPIHUIRSA-N
MW358.48 g/mol
LogP3.45
Rot. Bonds7

About methyl (4Z)-4-[(3aS,4R,5R)-5-hydroxy-4-[(E)-4-methyl-3-oxooct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]butanoate

methyl (4Z)-4-[(3aS,4R,5R)-5-hydroxy-4-[(E)-4-methyl-3-oxooct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]butanoate (PubChem CID 170376075) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is methyl (4Z)-4-[(3aS,4R,5R)-5-hydroxy-4-[(E)-4-methyl-3-oxooct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]butanoate.

Molecular Properties

Compound Namemethyl (4Z)-4-[(3aS,4R,5R)-5-hydroxy-4-[(E)-4-methyl-3-oxooct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]butanoate
PubChem CID170376075
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Namemethyl (4Z)-4-[(3aS,4R,5R)-5-hydroxy-4-[(E)-4-methyl-3-oxooct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]butanoate
SMILESCC#CCC(C)C(=O)/C=C/[C@H]1[C@H](O)CC2C/C(=C/CCC(=O)OC)C[C@@H]21
InChIInChI=1S/C22H30O4/c1-4-5-7-15(2)20(23)11-10-18-19-13-16(8-6-9-22(25)26-3)12-17(19)14-21(18)24/h8,10-11,15,17-19,21,24H,6-7,9,12-14H2,1-3H3/b11-10+,16-8-/t15?,17?,18-,19+,21-/m1/s1
InChIKeyZTYGDKRXIDSXKV-ZVPIHUIRSA-N
XLogP3.45
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl (4Z)-4-[(3aS,4R,5R)-5-hydroxy-4-[(E)-4-methyl-3-oxooct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]butanoate with MolForge

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Related Compounds

methyl (5E)-5-[(3aS,4R,6aR)-4-[(E)-4-methyl-3-oxooct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
CID 167261303
methyl (5E)-5-[(4R,5S)-4-[(E)-4-methyl-3-oxooct-1-en-6-ynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
CID 146208551
methyl (5E)-5-[(3aS,4R,5R)-4-[(E,4R)-4-methyl-3-oxooct-1-en-6-ynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
CID 146208525
methyl (5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-3-oxooct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
CID 12879965
(5E)-5-[(3aS,4R,5S,6aR)-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]pentanoic acid
CID 95065604
5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 178183952
methyl 5-[(3aS,4S,5R,6aS)-5-hydroxy-4-[(3S,5R)-3-hydroxy-5,9-dimethyldeca-1,8-dienyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
CID 54097477
(5E)-5-[(3aS,5R,6aS)-4-[(E)-4-methyl-3-oxooct-1-en-6-ynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanal;methanol
CID 153353528
methyl 5-[(3aS,5R,6aS)-5-iodophosphanyloxy-4-[(E)-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
CID 146208521
5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-N-benzylpentanamide
CID 91125764
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
methyl (5E)-5-[(3aS,6aR)-4-[(E)-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
CID 170381567

Frequently Asked Questions

What is the IUPAC name of methyl (4Z)-4-[(3aS,4R,5R)-5-hydroxy-4-[(E)-4-methyl-3-oxooct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]butanoate?
The IUPAC name of methyl (4Z)-4-[(3aS,4R,5R)-5-hydroxy-4-[(E)-4-methyl-3-oxooct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]butanoate (CID 170376075) is methyl (4Z)-4-[(3aS,4R,5R)-5-hydroxy-4-[(E)-4-methyl-3-oxooct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]butanoate.
What is the SMILES notation for methyl (4Z)-4-[(3aS,4R,5R)-5-hydroxy-4-[(E)-4-methyl-3-oxooct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]butanoate?
The canonical SMILES for methyl (4Z)-4-[(3aS,4R,5R)-5-hydroxy-4-[(E)-4-methyl-3-oxooct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]butanoate is CC#CCC(C)C(=O)/C=C/[C@H]1[C@H](O)CC2C/C(=C/CCC(=O)OC)C[C@@H]21.
What is the InChIKey of methyl (4Z)-4-[(3aS,4R,5R)-5-hydroxy-4-[(E)-4-methyl-3-oxooct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]butanoate?
The InChIKey is ZTYGDKRXIDSXKV-ZVPIHUIRSA-N. The full InChI is InChI=1S/C22H30O4/c1-4-5-7-15(2)20(23)11-10-18-19-13-16(8-6-9-22(25)26-3)12-17(19)14-21(18)24/h8,10-11,15,17-19,21,24H,6-7,9,12-14H2,1-3H3/b11-10+,16-8-/t15?,17?,18-,19+,21-/m1/s1.
What are the key properties of methyl (4Z)-4-[(3aS,4R,5R)-5-hydroxy-4-[(E)-4-methyl-3-oxooct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]butanoate?
methyl (4Z)-4-[(3aS,4R,5R)-5-hydroxy-4-[(E)-4-methyl-3-oxooct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]butanoate has a molecular weight of 358.48 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z)-4-[(3aS,4R,5R)-5-hydroxy-4-[(E)-4-methyl-3-oxooct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]butanoate is sourced from PubChem (CID 170376075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).