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

C26H42O4 — CID 54097477

IUPACmethyl 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
SMILESCOC(=O)CCCC=C1C[C@H]2C[C@@H](O)[C@@H](C=C[C@@H](O)C[C@H](C)CCC=C(C)C)[C@H]2C1
InChIInChI=1S/C26H42O4/c1-18(2)8-7-9-19(3)14-22(27)12-13-23-24-16-20(15-21(24)17-25(23)28)10-5-6-11-26(29)30-4/h8,10,12-13,19,21-25,27-28H,5-7,9,11,14-17H2,1-4H3/t19-,21+,22-,23+,24+,25-/m1/s1
InChIKeyMYDHBPPXXWNFPP-MSIQWTOJSA-N
MW418.62 g/mol
LogP5.35
Rot. Bonds11

About 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

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 (PubChem CID 54097477) has the molecular formula C26H42O4 and a molecular weight of 418.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID54097477
Molecular FormulaC26H42O4
Molecular Weight418.62 g/mol
Exact Mass418.31
IUPAC Namemethyl 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
SMILESCOC(=O)CCCC=C1C[C@H]2C[C@@H](O)[C@@H](C=C[C@@H](O)C[C@H](C)CCC=C(C)C)[C@H]2C1
InChIInChI=1S/C26H42O4/c1-18(2)8-7-9-19(3)14-22(27)12-13-23-24-16-20(15-21(24)17-25(23)28)10-5-6-11-26(29)30-4/h8,10,12-13,19,21-25,27-28H,5-7,9,11,14-17H2,1-4H3/t19-,21+,22-,23+,24+,25-/m1/s1
InChIKeyMYDHBPPXXWNFPP-MSIQWTOJSA-N
XLogP5.35
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.62
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)CCCC=C1C[C@H]2C[C@@H](O)[C@@H](C=C[C@@H](O)C[C@H](C)CCC=C(C)C)[C@H]2C1.
What is the InChIKey of 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?
The InChIKey is MYDHBPPXXWNFPP-MSIQWTOJSA-N. The full InChI is InChI=1S/C26H42O4/c1-18(2)8-7-9-19(3)14-22(27)12-13-23-24-16-20(15-21(24)17-25(23)28)10-5-6-11-26(29)30-4/h8,10,12-13,19,21-25,27-28H,5-7,9,11,14-17H2,1-4H3/t19-,21+,22-,23+,24+,25-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 418.62 g/mol, XLogP of 5.35, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54097477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).