[(3R,4aS,5R,8S)-4a,5-dimethyl-2-oxo-3-(3-oxoprop-1-en-2-yl)-3,4,5,6,7,8-hexahydro-1aH-naphtho[8,8a-b]oxiren-8-yl] decanoate

C25H38O5 — CID 139588412

IUPAC[(3R,4aS,5R,8S)-4a,5-dimethyl-2-oxo-3-(3-oxoprop-1-en-2-yl)-3,4,5,6,7,8-hexahydro-1aH-naphtho[8,8a-b]oxiren-8-yl] decanoate
SMILESC=C(C=O)[C@H]1C[C@@]2(C)[C@H](C)CCC(OC(=O)CCCCCCCCC)C23OC3C1=O
InChIInChI=1S/C25H38O5/c1-5-6-7-8-9-10-11-12-21(27)29-20-14-13-18(3)24(4)15-19(17(2)16-26)22(28)23-25(20,24)30-23/h16,18-20,23H,2,5-15H2,1,3-4H3/t18-,19-,20?,23?,24+,25?/m1/s1
InChIKeyCAFODEOZJJUIRL-UBTXITTISA-N
MW418.57 g/mol
LogP4.96
Rot. Bonds11

About [(3R,4aS,5R,8S)-4a,5-dimethyl-2-oxo-3-(3-oxoprop-1-en-2-yl)-3,4,5,6,7,8-hexahydro-1aH-naphtho[8,8a-b]oxiren-8-yl] decanoate

[(3R,4aS,5R,8S)-4a,5-dimethyl-2-oxo-3-(3-oxoprop-1-en-2-yl)-3,4,5,6,7,8-hexahydro-1aH-naphtho[8,8a-b]oxiren-8-yl] decanoate (PubChem CID 139588412) has the molecular formula C25H38O5 and a molecular weight of 418.57 g/mol. Its IUPAC name is [(3R,4aS,5R,8S)-4a,5-dimethyl-2-oxo-3-(3-oxoprop-1-en-2-yl)-3,4,5,6,7,8-hexahydro-1aH-naphtho[8,8a-b]oxiren-8-yl] decanoate.

Molecular Properties

Compound Name[(3R,4aS,5R,8S)-4a,5-dimethyl-2-oxo-3-(3-oxoprop-1-en-2-yl)-3,4,5,6,7,8-hexahydro-1aH-naphtho[8,8a-b]oxiren-8-yl] decanoate
PubChem CID139588412
Molecular FormulaC25H38O5
Molecular Weight418.57 g/mol
Exact Mass418.27
IUPAC Name[(3R,4aS,5R,8S)-4a,5-dimethyl-2-oxo-3-(3-oxoprop-1-en-2-yl)-3,4,5,6,7,8-hexahydro-1aH-naphtho[8,8a-b]oxiren-8-yl] decanoate
SMILESC=C(C=O)[C@H]1C[C@@]2(C)[C@H](C)CCC(OC(=O)CCCCCCCCC)C23OC3C1=O
InChIInChI=1S/C25H38O5/c1-5-6-7-8-9-10-11-12-21(27)29-20-14-13-18(3)24(4)15-19(17(2)16-26)22(28)23-25(20,24)30-23/h16,18-20,23H,2,5-15H2,1,3-4H3/t18-,19-,20?,23?,24+,25?/m1/s1
InChIKeyCAFODEOZJJUIRL-UBTXITTISA-N
XLogP4.96
TPSA72.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(3R,4aS,5R,8S)-4a,5-dimethyl-2-oxo-3-(3-oxoprop-1-en-2-yl)-3,4,5,6,7,8-hexahydro-1aH-naphtho[8,8a-b]oxiren-8-yl] decanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4aS,5R,8S)-4a,5-dimethyl-2-oxo-3-(3-oxoprop-1-en-2-yl)-3,4,5,6,7,8-hexahydro-1aH-naphtho[8,8a-b]oxiren-8-yl] decanoate?
The IUPAC name of [(3R,4aS,5R,8S)-4a,5-dimethyl-2-oxo-3-(3-oxoprop-1-en-2-yl)-3,4,5,6,7,8-hexahydro-1aH-naphtho[8,8a-b]oxiren-8-yl] decanoate (CID 139588412) is [(3R,4aS,5R,8S)-4a,5-dimethyl-2-oxo-3-(3-oxoprop-1-en-2-yl)-3,4,5,6,7,8-hexahydro-1aH-naphtho[8,8a-b]oxiren-8-yl] decanoate.
What is the SMILES notation for [(3R,4aS,5R,8S)-4a,5-dimethyl-2-oxo-3-(3-oxoprop-1-en-2-yl)-3,4,5,6,7,8-hexahydro-1aH-naphtho[8,8a-b]oxiren-8-yl] decanoate?
The canonical SMILES for [(3R,4aS,5R,8S)-4a,5-dimethyl-2-oxo-3-(3-oxoprop-1-en-2-yl)-3,4,5,6,7,8-hexahydro-1aH-naphtho[8,8a-b]oxiren-8-yl] decanoate is C=C(C=O)[C@H]1C[C@@]2(C)[C@H](C)CCC(OC(=O)CCCCCCCCC)C23OC3C1=O.
What is the InChIKey of [(3R,4aS,5R,8S)-4a,5-dimethyl-2-oxo-3-(3-oxoprop-1-en-2-yl)-3,4,5,6,7,8-hexahydro-1aH-naphtho[8,8a-b]oxiren-8-yl] decanoate?
The InChIKey is CAFODEOZJJUIRL-UBTXITTISA-N. The full InChI is InChI=1S/C25H38O5/c1-5-6-7-8-9-10-11-12-21(27)29-20-14-13-18(3)24(4)15-19(17(2)16-26)22(28)23-25(20,24)30-23/h16,18-20,23H,2,5-15H2,1,3-4H3/t18-,19-,20?,23?,24+,25?/m1/s1.
What are the key properties of [(3R,4aS,5R,8S)-4a,5-dimethyl-2-oxo-3-(3-oxoprop-1-en-2-yl)-3,4,5,6,7,8-hexahydro-1aH-naphtho[8,8a-b]oxiren-8-yl] decanoate?
[(3R,4aS,5R,8S)-4a,5-dimethyl-2-oxo-3-(3-oxoprop-1-en-2-yl)-3,4,5,6,7,8-hexahydro-1aH-naphtho[8,8a-b]oxiren-8-yl] decanoate has a molecular weight of 418.57 g/mol, XLogP of 4.96, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4aS,5R,8S)-4a,5-dimethyl-2-oxo-3-(3-oxoprop-1-en-2-yl)-3,4,5,6,7,8-hexahydro-1aH-naphtho[8,8a-b]oxiren-8-yl] decanoate is sourced from PubChem (CID 139588412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).