2-[2-[(3aS,4S,5R,6aS)-5-hydroxy-4-[(3S,4S)-4-methyl-3-propanoyloxynona-1,6-diynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetic acid

C25H34O6 — CID 123612821

IUPAC2-[2-[(3aS,4S,5R,6aS)-5-hydroxy-4-[(3S,4S)-4-methyl-3-propanoyloxynona-1,6-diynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetic acid
SMILESCCC#CC[C@H](C)[C@@H](C#C[C@@H]1[C@H]2CC(=CCOCC(=O)O)C[C@H]2C[C@H]1O)OC(=O)CC
InChIInChI=1S/C25H34O6/c1-4-6-7-8-17(3)23(31-25(29)5-2)10-9-20-21-14-18(11-12-30-16-24(27)28)13-19(21)15-22(20)26/h11,17,19-23,26H,4-5,8,12-16H2,1-3H3,(H,27,28)/t17-,19-,20+,21-,22+,23+/m0/s1
InChIKeyWPTQDYPATUECCQ-CQLUJISMSA-N
MW430.54 g/mol
LogP3.19
Rot. Bonds8

About 2-[2-[(3aS,4S,5R,6aS)-5-hydroxy-4-[(3S,4S)-4-methyl-3-propanoyloxynona-1,6-diynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetic acid

2-[2-[(3aS,4S,5R,6aS)-5-hydroxy-4-[(3S,4S)-4-methyl-3-propanoyloxynona-1,6-diynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetic acid (PubChem CID 123612821) has the molecular formula C25H34O6 and a molecular weight of 430.54 g/mol. Its IUPAC name is 2-[2-[(3aS,4S,5R,6aS)-5-hydroxy-4-[(3S,4S)-4-methyl-3-propanoyloxynona-1,6-diynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(3aS,4S,5R,6aS)-5-hydroxy-4-[(3S,4S)-4-methyl-3-propanoyloxynona-1,6-diynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetic acid
PubChem CID123612821
Molecular FormulaC25H34O6
Molecular Weight430.54 g/mol
Exact Mass430.24
IUPAC Name2-[2-[(3aS,4S,5R,6aS)-5-hydroxy-4-[(3S,4S)-4-methyl-3-propanoyloxynona-1,6-diynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetic acid
SMILESCCC#CC[C@H](C)[C@@H](C#C[C@@H]1[C@H]2CC(=CCOCC(=O)O)C[C@H]2C[C@H]1O)OC(=O)CC
InChIInChI=1S/C25H34O6/c1-4-6-7-8-17(3)23(31-25(29)5-2)10-9-20-21-14-18(11-12-30-16-24(27)28)13-19(21)15-22(20)26/h11,17,19-23,26H,4-5,8,12-16H2,1-3H3,(H,27,28)/t17-,19-,20+,21-,22+,23+/m0/s1
InChIKeyWPTQDYPATUECCQ-CQLUJISMSA-N
XLogP3.19
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3aS,4S,5R,6aS)-5-hydroxy-4-[(3S,4S)-4-methyl-3-propanoyloxynona-1,6-diynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetic acid?
The IUPAC name of 2-[2-[(3aS,4S,5R,6aS)-5-hydroxy-4-[(3S,4S)-4-methyl-3-propanoyloxynona-1,6-diynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetic acid (CID 123612821) is 2-[2-[(3aS,4S,5R,6aS)-5-hydroxy-4-[(3S,4S)-4-methyl-3-propanoyloxynona-1,6-diynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[(3aS,4S,5R,6aS)-5-hydroxy-4-[(3S,4S)-4-methyl-3-propanoyloxynona-1,6-diynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[(3aS,4S,5R,6aS)-5-hydroxy-4-[(3S,4S)-4-methyl-3-propanoyloxynona-1,6-diynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetic acid is CCC#CC[C@H](C)[C@@H](C#C[C@@H]1[C@H]2CC(=CCOCC(=O)O)C[C@H]2C[C@H]1O)OC(=O)CC.
What is the InChIKey of 2-[2-[(3aS,4S,5R,6aS)-5-hydroxy-4-[(3S,4S)-4-methyl-3-propanoyloxynona-1,6-diynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetic acid?
The InChIKey is WPTQDYPATUECCQ-CQLUJISMSA-N. The full InChI is InChI=1S/C25H34O6/c1-4-6-7-8-17(3)23(31-25(29)5-2)10-9-20-21-14-18(11-12-30-16-24(27)28)13-19(21)15-22(20)26/h11,17,19-23,26H,4-5,8,12-16H2,1-3H3,(H,27,28)/t17-,19-,20+,21-,22+,23+/m0/s1.
What are the key properties of 2-[2-[(3aS,4S,5R,6aS)-5-hydroxy-4-[(3S,4S)-4-methyl-3-propanoyloxynona-1,6-diynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetic acid?
2-[2-[(3aS,4S,5R,6aS)-5-hydroxy-4-[(3S,4S)-4-methyl-3-propanoyloxynona-1,6-diynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetic acid has a molecular weight of 430.54 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3aS,4S,5R,6aS)-5-hydroxy-4-[(3S,4S)-4-methyl-3-propanoyloxynona-1,6-diynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetic acid is sourced from PubChem (CID 123612821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).