2-[(2E)-2-[(3aS,4S,5R,6aS)-4-[(3S,4S)-3-hydroxy-4-methylnona-1,6-diynyl]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetic acid

C27H38O7 — CID 118474337

IUPAC2-[(2E)-2-[(3aS,4S,5R,6aS)-4-[(3S,4S)-3-hydroxy-4-methylnona-1,6-diynyl]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetic acid
SMILESCCC#CC[C@H](C)[C@H](O)C#C[C@@H]1[C@H]2C/C(=C/COCC(=O)O)C[C@H]2C[C@H]1OC(=O)OC(C)(C)C
InChIInChI=1S/C27H38O7/c1-6-7-8-9-18(2)23(28)11-10-21-22-15-19(12-13-32-17-25(29)30)14-20(22)16-24(21)33-26(31)34-27(3,4)5/h12,18,20-24,28H,6,9,13-17H2,1-5H3,(H,29,30)/b19-12+/t18-,20-,21+,22-,23+,24+/m0/s1
InChIKeyKWXJUZAXWKLFRH-KIPMXBRTSA-N
MW474.59 g/mol
LogP4.18
Rot. Bonds7

About 2-[(2E)-2-[(3aS,4S,5R,6aS)-4-[(3S,4S)-3-hydroxy-4-methylnona-1,6-diynyl]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetic acid

2-[(2E)-2-[(3aS,4S,5R,6aS)-4-[(3S,4S)-3-hydroxy-4-methylnona-1,6-diynyl]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetic acid (PubChem CID 118474337) has the molecular formula C27H38O7 and a molecular weight of 474.59 g/mol. Its IUPAC name is 2-[(2E)-2-[(3aS,4S,5R,6aS)-4-[(3S,4S)-3-hydroxy-4-methylnona-1,6-diynyl]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[(2E)-2-[(3aS,4S,5R,6aS)-4-[(3S,4S)-3-hydroxy-4-methylnona-1,6-diynyl]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetic acid
PubChem CID118474337
Molecular FormulaC27H38O7
Molecular Weight474.59 g/mol
Exact Mass474.26
IUPAC Name2-[(2E)-2-[(3aS,4S,5R,6aS)-4-[(3S,4S)-3-hydroxy-4-methylnona-1,6-diynyl]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetic acid
SMILESCCC#CC[C@H](C)[C@H](O)C#C[C@@H]1[C@H]2C/C(=C/COCC(=O)O)C[C@H]2C[C@H]1OC(=O)OC(C)(C)C
InChIInChI=1S/C27H38O7/c1-6-7-8-9-18(2)23(28)11-10-21-22-15-19(12-13-32-17-25(29)30)14-20(22)16-24(21)33-26(31)34-27(3,4)5/h12,18,20-24,28H,6,9,13-17H2,1-5H3,(H,29,30)/b19-12+/t18-,20-,21+,22-,23+,24+/m0/s1
InChIKeyKWXJUZAXWKLFRH-KIPMXBRTSA-N
XLogP4.18
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(2E)-2-[(3aS,4S,5R,6aS)-4-[(3S,4S)-3-hydroxy-4-methylnona-1,6-diynyl]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetic acid with MolForge

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Related Compounds

2-[(2E)-2-[(3aS,4S,5R,6aR)-5-hydroxy-4-[(3S,4S)-3-hydroxy-4-methylnona-1,6-diynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetic acid
CID 92846169
2-[(2Z)-2-[(3aS,5R,6aS)-5-hydroxy-4-(3-hydroxy-4-methylnona-1,6-diynyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetic acid
CID 10407068
(2E)-2-[(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylnona-1,6-diynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethanol
CID 14578731
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
[(3aR,4S,5R,6aS)-4-[(3R,4S)-3-hydroxy-4-methylnona-1,6-diynyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 10408321
2-[(3aS,4S,5R,6aS)-5-(oxan-2-yloxy)-4-[3-(oxan-2-yloxy)-3-(1-pent-2-ynylcyclobutyl)prop-1-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethanol
CID 57035959
(3aS,4S,5R,6aR)-4-[(3S)-4-methyl-3-(oxan-2-yloxy)nona-1,6-diynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 18648344
tert-butyl 2-[(2E)-2-[(3aS,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetate
CID 11037335
(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,6aR)-4-[(E)-4-methylnon-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 146208488
(5Z)-5-[(3aR,4R,5R,6aS)-4-[(E,3S)-3-hydroxyoct-1-enyl]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid
CID 118474353
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

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[(3aS,4S,5R,6aS)-4-[(3S,4S)-3-hydroxy-4-methylnona-1,6-diynyl]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetic acid?
The IUPAC name of 2-[(2E)-2-[(3aS,4S,5R,6aS)-4-[(3S,4S)-3-hydroxy-4-methylnona-1,6-diynyl]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetic acid (CID 118474337) is 2-[(2E)-2-[(3aS,4S,5R,6aS)-4-[(3S,4S)-3-hydroxy-4-methylnona-1,6-diynyl]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetic acid.
What is the SMILES notation for 2-[(2E)-2-[(3aS,4S,5R,6aS)-4-[(3S,4S)-3-hydroxy-4-methylnona-1,6-diynyl]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetic acid?
The canonical SMILES for 2-[(2E)-2-[(3aS,4S,5R,6aS)-4-[(3S,4S)-3-hydroxy-4-methylnona-1,6-diynyl]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetic acid is CCC#CC[C@H](C)[C@H](O)C#C[C@@H]1[C@H]2C/C(=C/COCC(=O)O)C[C@H]2C[C@H]1OC(=O)OC(C)(C)C.
What is the InChIKey of 2-[(2E)-2-[(3aS,4S,5R,6aS)-4-[(3S,4S)-3-hydroxy-4-methylnona-1,6-diynyl]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetic acid?
The InChIKey is KWXJUZAXWKLFRH-KIPMXBRTSA-N. The full InChI is InChI=1S/C27H38O7/c1-6-7-8-9-18(2)23(28)11-10-21-22-15-19(12-13-32-17-25(29)30)14-20(22)16-24(21)33-26(31)34-27(3,4)5/h12,18,20-24,28H,6,9,13-17H2,1-5H3,(H,29,30)/b19-12+/t18-,20-,21+,22-,23+,24+/m0/s1.
What are the key properties of 2-[(2E)-2-[(3aS,4S,5R,6aS)-4-[(3S,4S)-3-hydroxy-4-methylnona-1,6-diynyl]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetic acid?
2-[(2E)-2-[(3aS,4S,5R,6aS)-4-[(3S,4S)-3-hydroxy-4-methylnona-1,6-diynyl]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetic acid has a molecular weight of 474.59 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[(3aS,4S,5R,6aS)-4-[(3S,4S)-3-hydroxy-4-methylnona-1,6-diynyl]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetic acid is sourced from PubChem (CID 118474337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).