3-[2-(1-adamantyl)acetyl]oxypropyl (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

C37H50O6 — CID 166632970

IUPAC3-[2-(1-adamantyl)acetyl]oxypropyl (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
SMILESCC1=CC(=O)[C@H]2/C(C=O)=C\C[C@H]3[C@@H]([C@@H](C)/C=C/C(=O)OCCCOC(=O)CC45CC6CC(CC(C6)C4)C5)CC[C@]3(C)C[C@H]12
InChIInChI=1S/C37H50O6/c1-23(29-9-10-36(3)20-30-24(2)13-32(39)35(30)28(22-38)6-7-31(29)36)5-8-33(40)42-11-4-12-43-34(41)21-37-17-25-14-26(18-37)16-27(15-25)19-37/h5-6,8,13,22-23,25-27,29-31,35H,4,7,9-12,14-21H2,1-3H3/b8-5+,28-6-/t23-,25?,26?,27?,29+,30+,31-,35-,36+,37?/m0/s1
InChIKeyUUABKEZZCXQRQP-HLFRPLAMSA-N
MW590.80 g/mol
LogP6.97
Rot. Bonds10

About 3-[2-(1-adamantyl)acetyl]oxypropyl (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

3-[2-(1-adamantyl)acetyl]oxypropyl (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 (PubChem CID 166632970) has the molecular formula C37H50O6 and a molecular weight of 590.80 g/mol. Its IUPAC name is 3-[2-(1-adamantyl)acetyl]oxypropyl (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.

Molecular Properties

Compound Name3-[2-(1-adamantyl)acetyl]oxypropyl (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
PubChem CID166632970
Molecular FormulaC37H50O6
Molecular Weight590.80 g/mol
Exact Mass590.36
IUPAC Name3-[2-(1-adamantyl)acetyl]oxypropyl (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
SMILESCC1=CC(=O)[C@H]2/C(C=O)=C\C[C@H]3[C@@H]([C@@H](C)/C=C/C(=O)OCCCOC(=O)CC45CC6CC(CC(C6)C4)C5)CC[C@]3(C)C[C@H]12
InChIInChI=1S/C37H50O6/c1-23(29-9-10-36(3)20-30-24(2)13-32(39)35(30)28(22-38)6-7-31(29)36)5-8-33(40)42-11-4-12-43-34(41)21-37-17-25-14-26(18-37)16-27(15-25)19-37/h5-6,8,13,22-23,25-27,29-31,35H,4,7,9-12,14-21H2,1-3H3/b8-5+,28-6-/t23-,25?,26?,27?,29+,30+,31-,35-,36+,37?/m0/s1
InChIKeyUUABKEZZCXQRQP-HLFRPLAMSA-N
XLogP6.97
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.80
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-adamantyl)acetyl]oxypropyl (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?
The IUPAC name of 3-[2-(1-adamantyl)acetyl]oxypropyl (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 166632970) is 3-[2-(1-adamantyl)acetyl]oxypropyl (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.
What is the SMILES notation for 3-[2-(1-adamantyl)acetyl]oxypropyl (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?
The canonical SMILES for 3-[2-(1-adamantyl)acetyl]oxypropyl (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 is CC1=CC(=O)[C@H]2/C(C=O)=C\C[C@H]3[C@@H]([C@@H](C)/C=C/C(=O)OCCCOC(=O)CC45CC6CC(CC(C6)C4)C5)CC[C@]3(C)C[C@H]12.
What is the InChIKey of 3-[2-(1-adamantyl)acetyl]oxypropyl (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?
The InChIKey is UUABKEZZCXQRQP-HLFRPLAMSA-N. The full InChI is InChI=1S/C37H50O6/c1-23(29-9-10-36(3)20-30-24(2)13-32(39)35(30)28(22-38)6-7-31(29)36)5-8-33(40)42-11-4-12-43-34(41)21-37-17-25-14-26(18-37)16-27(15-25)19-37/h5-6,8,13,22-23,25-27,29-31,35H,4,7,9-12,14-21H2,1-3H3/b8-5+,28-6-/t23-,25?,26?,27?,29+,30+,31-,35-,36+,37?/m0/s1.
What are the key properties of 3-[2-(1-adamantyl)acetyl]oxypropyl (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?
3-[2-(1-adamantyl)acetyl]oxypropyl (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 has a molecular weight of 590.80 g/mol, XLogP of 6.97, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-adamantyl)acetyl]oxypropyl (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 is sourced from PubChem (CID 166632970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).