[(1aR,3aS,4S,5S,6S,7R,7aS,7bS)-7-acetyloxy-4-formyl-4-[2-(furan-3-yl)ethyl]-5,7a,7b-trimethyl-2,3,3a,5,6,7-hexahydro-1aH-naphtho[1,2-b]oxiren-6-yl] acetate

C24H32O7 — CID 163185386

IUPAC[(1aR,3aS,4S,5S,6S,7R,7aS,7bS)-7-acetyloxy-4-formyl-4-[2-(furan-3-yl)ethyl]-5,7a,7b-trimethyl-2,3,3a,5,6,7-hexahydro-1aH-naphtho[1,2-b]oxiren-6-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](C)[C@](C=O)(CCc2ccoc2)[C@H]2CC[C@H]3O[C@@]3(C)[C@]2(C)[C@H]1OC(C)=O
InChIInChI=1S/C24H32O7/c1-14-20(29-15(2)26)21(30-16(3)27)22(4)18(6-7-19-23(22,5)31-19)24(14,13-25)10-8-17-9-11-28-12-17/h9,11-14,18-21H,6-8,10H2,1-5H3/t14-,18+,19-,20+,21+,22+,23-,24-/m1/s1
InChIKeyMVCYEWVSYKXFAG-XMHREBGMSA-N
MW432.51 g/mol
LogP3.48
Rot. Bonds6

About [(1aR,3aS,4S,5S,6S,7R,7aS,7bS)-7-acetyloxy-4-formyl-4-[2-(furan-3-yl)ethyl]-5,7a,7b-trimethyl-2,3,3a,5,6,7-hexahydro-1aH-naphtho[1,2-b]oxiren-6-yl] acetate

[(1aR,3aS,4S,5S,6S,7R,7aS,7bS)-7-acetyloxy-4-formyl-4-[2-(furan-3-yl)ethyl]-5,7a,7b-trimethyl-2,3,3a,5,6,7-hexahydro-1aH-naphtho[1,2-b]oxiren-6-yl] acetate (PubChem CID 163185386) has the molecular formula C24H32O7 and a molecular weight of 432.51 g/mol. Its IUPAC name is [(1aR,3aS,4S,5S,6S,7R,7aS,7bS)-7-acetyloxy-4-formyl-4-[2-(furan-3-yl)ethyl]-5,7a,7b-trimethyl-2,3,3a,5,6,7-hexahydro-1aH-naphtho[1,2-b]oxiren-6-yl] acetate.

Molecular Properties

Compound Name[(1aR,3aS,4S,5S,6S,7R,7aS,7bS)-7-acetyloxy-4-formyl-4-[2-(furan-3-yl)ethyl]-5,7a,7b-trimethyl-2,3,3a,5,6,7-hexahydro-1aH-naphtho[1,2-b]oxiren-6-yl] acetate
PubChem CID163185386
Molecular FormulaC24H32O7
Molecular Weight432.51 g/mol
Exact Mass432.21
IUPAC Name[(1aR,3aS,4S,5S,6S,7R,7aS,7bS)-7-acetyloxy-4-formyl-4-[2-(furan-3-yl)ethyl]-5,7a,7b-trimethyl-2,3,3a,5,6,7-hexahydro-1aH-naphtho[1,2-b]oxiren-6-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](C)[C@](C=O)(CCc2ccoc2)[C@H]2CC[C@H]3O[C@@]3(C)[C@]2(C)[C@H]1OC(C)=O
InChIInChI=1S/C24H32O7/c1-14-20(29-15(2)26)21(30-16(3)27)22(4)18(6-7-19-23(22,5)31-19)24(14,13-25)10-8-17-9-11-28-12-17/h9,11-14,18-21H,6-8,10H2,1-5H3/t14-,18+,19-,20+,21+,22+,23-,24-/m1/s1
InChIKeyMVCYEWVSYKXFAG-XMHREBGMSA-N
XLogP3.48
TPSA95.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1aR,3aS,4S,5S,6S,7R,7aS,7bS)-7-acetyloxy-4-formyl-4-[2-(furan-3-yl)ethyl]-5,7a,7b-trimethyl-2,3,3a,5,6,7-hexahydro-1aH-naphtho[1,2-b]oxiren-6-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[6,7-diacetyloxy-4-[2-(furan-3-yl)ethyl]-5,7a,7b-trimethyl-2,3,3a,5,6,7-hexahydro-1aH-naphtho[1,2-b]oxiren-4-yl]methyl acetate
CID 163036168
[6-acetyloxy-4-[2-(furan-3-yl)-2-oxoethyl]-4,5,7a,7b-tetramethyl-2,3,3a,5,6,7-hexahydro-1aH-naphtho[1,2-b]oxiren-7-yl] 2-methylbut-2-enoate
CID 156602857
[3,4-diacetyloxy-1-[2-(furan-3-yl)ethyl]-2,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl acetate
CID 162844116
[4-formyl-4-[2-(furan-3-yl)-2-oxoethyl]-5,7a-dimethyl-1a,2,3,3a,5,6,7,7b-octahydronaphtho[1,2-b]oxiren-6-yl] acetate
CID 162973547
[(1S,3S,4S,4aS,8aS)-4-[2-(furan-3-yl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
CID 20598207
[(1R,4S,5R)-4-[2-(furan-3-yl)ethyl]-3,4,5-trimethylcyclohex-2-en-1-yl] acetate
CID 25180520
[(2R,3R,4R,4aR,7R,8S,8aR)-8-[2-(furan-3-yl)ethyl]-3,4-dihydroxy-4,4a,7,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-2-yl] acetate
CID 162871015
methyl 3-acetyloxy-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
CID 14037446
[(3S,4R,4aR,5R,7S,8R,8aR)-3-acetyloxy-8-[2-(furan-3-yl)ethyl]-5-hydroxy-7,8-dimethyl-6-oxospiro[1,2,3,5,7,8a-hexahydronaphthalene-4,2'-oxirane]-4a-yl]methyl acetate
CID 14845536
methyl (1S,4aS,5R,6S,8aS)-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-1-carboxylate
CID 102122115
[(1S,3S,5S,6S,7R,8R,9S,10R,13S)-8-acetyloxy-3-(furan-3-yl)-5,6,9-trimethyl-11-oxospiro[2-oxatricyclo[7.3.1.05,13]tridecane-10,2'-oxirane]-7-yl] acetate
CID 162822505
methyl (1S,5S,6R,8aR)-5-[2-(furan-3-yl)ethyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate
CID 163024991

Frequently Asked Questions

What is the IUPAC name of [(1aR,3aS,4S,5S,6S,7R,7aS,7bS)-7-acetyloxy-4-formyl-4-[2-(furan-3-yl)ethyl]-5,7a,7b-trimethyl-2,3,3a,5,6,7-hexahydro-1aH-naphtho[1,2-b]oxiren-6-yl] acetate?
The IUPAC name of [(1aR,3aS,4S,5S,6S,7R,7aS,7bS)-7-acetyloxy-4-formyl-4-[2-(furan-3-yl)ethyl]-5,7a,7b-trimethyl-2,3,3a,5,6,7-hexahydro-1aH-naphtho[1,2-b]oxiren-6-yl] acetate (CID 163185386) is [(1aR,3aS,4S,5S,6S,7R,7aS,7bS)-7-acetyloxy-4-formyl-4-[2-(furan-3-yl)ethyl]-5,7a,7b-trimethyl-2,3,3a,5,6,7-hexahydro-1aH-naphtho[1,2-b]oxiren-6-yl] acetate.
What is the SMILES notation for [(1aR,3aS,4S,5S,6S,7R,7aS,7bS)-7-acetyloxy-4-formyl-4-[2-(furan-3-yl)ethyl]-5,7a,7b-trimethyl-2,3,3a,5,6,7-hexahydro-1aH-naphtho[1,2-b]oxiren-6-yl] acetate?
The canonical SMILES for [(1aR,3aS,4S,5S,6S,7R,7aS,7bS)-7-acetyloxy-4-formyl-4-[2-(furan-3-yl)ethyl]-5,7a,7b-trimethyl-2,3,3a,5,6,7-hexahydro-1aH-naphtho[1,2-b]oxiren-6-yl] acetate is CC(=O)O[C@H]1[C@@H](C)[C@](C=O)(CCc2ccoc2)[C@H]2CC[C@H]3O[C@@]3(C)[C@]2(C)[C@H]1OC(C)=O.
What is the InChIKey of [(1aR,3aS,4S,5S,6S,7R,7aS,7bS)-7-acetyloxy-4-formyl-4-[2-(furan-3-yl)ethyl]-5,7a,7b-trimethyl-2,3,3a,5,6,7-hexahydro-1aH-naphtho[1,2-b]oxiren-6-yl] acetate?
The InChIKey is MVCYEWVSYKXFAG-XMHREBGMSA-N. The full InChI is InChI=1S/C24H32O7/c1-14-20(29-15(2)26)21(30-16(3)27)22(4)18(6-7-19-23(22,5)31-19)24(14,13-25)10-8-17-9-11-28-12-17/h9,11-14,18-21H,6-8,10H2,1-5H3/t14-,18+,19-,20+,21+,22+,23-,24-/m1/s1.
What are the key properties of [(1aR,3aS,4S,5S,6S,7R,7aS,7bS)-7-acetyloxy-4-formyl-4-[2-(furan-3-yl)ethyl]-5,7a,7b-trimethyl-2,3,3a,5,6,7-hexahydro-1aH-naphtho[1,2-b]oxiren-6-yl] acetate?
[(1aR,3aS,4S,5S,6S,7R,7aS,7bS)-7-acetyloxy-4-formyl-4-[2-(furan-3-yl)ethyl]-5,7a,7b-trimethyl-2,3,3a,5,6,7-hexahydro-1aH-naphtho[1,2-b]oxiren-6-yl] acetate has a molecular weight of 432.51 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1aR,3aS,4S,5S,6S,7R,7aS,7bS)-7-acetyloxy-4-formyl-4-[2-(furan-3-yl)ethyl]-5,7a,7b-trimethyl-2,3,3a,5,6,7-hexahydro-1aH-naphtho[1,2-b]oxiren-6-yl] acetate is sourced from PubChem (CID 163185386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).