pentyl (2Z,4Z,6S)-6-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]hepta-2,4-dienoate

C29H40O4 — CID 166631886

IUPACpentyl (2Z,4Z,6S)-6-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]hepta-2,4-dienoate
SMILESCCCCCOC(=O)/C=C\C=C/[C@H](C)[C@H]1CC[C@]2(C)C[C@@H]3C(C)=CC(=O)[C@H]3/C(C=O)=C\C[C@@H]12
InChIInChI=1S/C29H40O4/c1-5-6-9-16-33-27(32)11-8-7-10-20(2)23-14-15-29(4)18-24-21(3)17-26(31)28(24)22(19-30)12-13-25(23)29/h7-8,10-12,17,19-20,23-25,28H,5-6,9,13-16,18H2,1-4H3/b10-7-,11-8-,22-12-/t20-,23+,24+,25-,28-,29+/m0/s1
InChIKeyBEJRILUZUHTUIB-HKCXJACFSA-N
MW452.64 g/mol
LogP6.18
Rot. Bonds9

About pentyl (2Z,4Z,6S)-6-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]hepta-2,4-dienoate

pentyl (2Z,4Z,6S)-6-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]hepta-2,4-dienoate (PubChem CID 166631886) has the molecular formula C29H40O4 and a molecular weight of 452.64 g/mol. Its IUPAC name is pentyl (2Z,4Z,6S)-6-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]hepta-2,4-dienoate.

Molecular Properties

Compound Namepentyl (2Z,4Z,6S)-6-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]hepta-2,4-dienoate
PubChem CID166631886
Molecular FormulaC29H40O4
Molecular Weight452.64 g/mol
Exact Mass452.29
IUPAC Namepentyl (2Z,4Z,6S)-6-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]hepta-2,4-dienoate
SMILESCCCCCOC(=O)/C=C\C=C/[C@H](C)[C@H]1CC[C@]2(C)C[C@@H]3C(C)=CC(=O)[C@H]3/C(C=O)=C\C[C@@H]12
InChIInChI=1S/C29H40O4/c1-5-6-9-16-33-27(32)11-8-7-10-20(2)23-14-15-29(4)18-24-21(3)17-26(31)28(24)22(19-30)12-13-25(23)29/h7-8,10-12,17,19-20,23-25,28H,5-6,9,13-16,18H2,1-4H3/b10-7-,11-8-,22-12-/t20-,23+,24+,25-,28-,29+/m0/s1
InChIKeyBEJRILUZUHTUIB-HKCXJACFSA-N
XLogP6.18
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.64
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze pentyl (2Z,4Z,6S)-6-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]hepta-2,4-dienoate with MolForge

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Related Compounds

6-epi-ophiobolin G
CID 11326062
Ophiobolin G
CID 11314593
heptyl (E,4S)-4-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]pent-2-enoate
CID 166625374
decyl (2Z,4Z,6S)-6-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]hepta-2,4-dienoate
CID 166626148
octyl (E,4S)-4-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]pent-2-enoate
CID 166628186
hexyl (E,4S)-4-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]pent-2-enoate
CID 166628515
decyl (E,4S)-4-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]pent-2-enoate
CID 166629007
octyl (2Z,4Z,6S)-6-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]hepta-2,4-dienoate
CID 166629278
3-[2-(1-adamantyl)acetyl]oxypropyl (2Z,4Z,6S)-6-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]hepta-2,4-dienoate
CID 166629654
heptyl (2Z,4Z,6S)-6-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]hepta-2,4-dienoate
CID 166633038
nonyl (2Z,4Z,6S)-6-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]hepta-2,4-dienoate
CID 166634082
8-[2-(1-adamantyl)acetyl]oxyoctyl (2Z,4Z,6S)-6-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]hepta-2,4-dienoate
CID 166634465

Frequently Asked Questions

What is the IUPAC name of pentyl (2Z,4Z,6S)-6-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]hepta-2,4-dienoate?
The IUPAC name of pentyl (2Z,4Z,6S)-6-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]hepta-2,4-dienoate (CID 166631886) is pentyl (2Z,4Z,6S)-6-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]hepta-2,4-dienoate.
What is the SMILES notation for pentyl (2Z,4Z,6S)-6-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]hepta-2,4-dienoate?
The canonical SMILES for pentyl (2Z,4Z,6S)-6-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]hepta-2,4-dienoate is CCCCCOC(=O)/C=C\C=C/[C@H](C)[C@H]1CC[C@]2(C)C[C@@H]3C(C)=CC(=O)[C@H]3/C(C=O)=C\C[C@@H]12.
What is the InChIKey of pentyl (2Z,4Z,6S)-6-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]hepta-2,4-dienoate?
The InChIKey is BEJRILUZUHTUIB-HKCXJACFSA-N. The full InChI is InChI=1S/C29H40O4/c1-5-6-9-16-33-27(32)11-8-7-10-20(2)23-14-15-29(4)18-24-21(3)17-26(31)28(24)22(19-30)12-13-25(23)29/h7-8,10-12,17,19-20,23-25,28H,5-6,9,13-16,18H2,1-4H3/b10-7-,11-8-,22-12-/t20-,23+,24+,25-,28-,29+/m0/s1.
What are the key properties of pentyl (2Z,4Z,6S)-6-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]hepta-2,4-dienoate?
pentyl (2Z,4Z,6S)-6-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]hepta-2,4-dienoate has a molecular weight of 452.64 g/mol, XLogP of 6.18, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl (2Z,4Z,6S)-6-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]hepta-2,4-dienoate is sourced from PubChem (CID 166631886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).