phenacyl 5-[(3aR,4S,5R,6aR)-5-hydroxy-4-[(3R,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate

C30H38O5 — CID 57057249

IUPACphenacyl 5-[(3aR,4S,5R,6aR)-5-hydroxy-4-[(3R,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
SMILESCC#CC[C@H](C)[C@@H](O)C=C[C@H]1[C@@H]2CC(=CCCCC(=O)OCC(=O)c3ccccc3)C[C@@H]2C[C@H]1O
InChIInChI=1S/C30H38O5/c1-3-4-10-21(2)27(31)16-15-25-26-18-22(17-24(26)19-28(25)32)11-8-9-14-30(34)35-20-29(33)23-12-6-5-7-13-23/h5-7,11-13,15-16,21,24-28,31-32H,8-10,14,17-20H2,1-2H3/t21-,24+,25-,26+,27-,28+/m0/s1
InChIKeyCZUMMMDKQYRZDP-HAWAIOCWSA-N
MW478.63 g/mol
LogP4.88
Rot. Bonds11

About phenacyl 5-[(3aR,4S,5R,6aR)-5-hydroxy-4-[(3R,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate

phenacyl 5-[(3aR,4S,5R,6aR)-5-hydroxy-4-[(3R,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate (PubChem CID 57057249) has the molecular formula C30H38O5 and a molecular weight of 478.63 g/mol. Its IUPAC name is phenacyl 5-[(3aR,4S,5R,6aR)-5-hydroxy-4-[(3R,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate.

Molecular Properties

Compound Namephenacyl 5-[(3aR,4S,5R,6aR)-5-hydroxy-4-[(3R,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
PubChem CID57057249
Molecular FormulaC30H38O5
Molecular Weight478.63 g/mol
Exact Mass478.27
IUPAC Namephenacyl 5-[(3aR,4S,5R,6aR)-5-hydroxy-4-[(3R,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
SMILESCC#CC[C@H](C)[C@@H](O)C=C[C@H]1[C@@H]2CC(=CCCCC(=O)OCC(=O)c3ccccc3)C[C@@H]2C[C@H]1O
InChIInChI=1S/C30H38O5/c1-3-4-10-21(2)27(31)16-15-25-26-18-22(17-24(26)19-28(25)32)11-8-9-14-30(34)35-20-29(33)23-12-6-5-7-13-23/h5-7,11-13,15-16,21,24-28,31-32H,8-10,14,17-20H2,1-2H3/t21-,24+,25-,26+,27-,28+/m0/s1
InChIKeyCZUMMMDKQYRZDP-HAWAIOCWSA-N
XLogP4.88
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.63
LogP ≤ 54.88
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 phenacyl 5-[(3aR,4S,5R,6aR)-5-hydroxy-4-[(3R,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate?
The IUPAC name of phenacyl 5-[(3aR,4S,5R,6aR)-5-hydroxy-4-[(3R,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate (CID 57057249) is phenacyl 5-[(3aR,4S,5R,6aR)-5-hydroxy-4-[(3R,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate.
What is the SMILES notation for phenacyl 5-[(3aR,4S,5R,6aR)-5-hydroxy-4-[(3R,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate?
The canonical SMILES for phenacyl 5-[(3aR,4S,5R,6aR)-5-hydroxy-4-[(3R,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate is CC#CC[C@H](C)[C@@H](O)C=C[C@H]1[C@@H]2CC(=CCCCC(=O)OCC(=O)c3ccccc3)C[C@@H]2C[C@H]1O.
What is the InChIKey of phenacyl 5-[(3aR,4S,5R,6aR)-5-hydroxy-4-[(3R,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate?
The InChIKey is CZUMMMDKQYRZDP-HAWAIOCWSA-N. The full InChI is InChI=1S/C30H38O5/c1-3-4-10-21(2)27(31)16-15-25-26-18-22(17-24(26)19-28(25)32)11-8-9-14-30(34)35-20-29(33)23-12-6-5-7-13-23/h5-7,11-13,15-16,21,24-28,31-32H,8-10,14,17-20H2,1-2H3/t21-,24+,25-,26+,27-,28+/m0/s1.
What are the key properties of phenacyl 5-[(3aR,4S,5R,6aR)-5-hydroxy-4-[(3R,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate?
phenacyl 5-[(3aR,4S,5R,6aR)-5-hydroxy-4-[(3R,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate has a molecular weight of 478.63 g/mol, XLogP of 4.88, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 5-[(3aR,4S,5R,6aR)-5-hydroxy-4-[(3R,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate is sourced from PubChem (CID 57057249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).