ethyl (E)-3-[(3aR,4S,6S,7S,7aS)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-7-hydroxyspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-yl]prop-2-enoate

C24H36O8 — CID 146240176

IUPACethyl (E)-3-[(3aR,4S,6S,7S,7aS)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-7-hydroxyspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@@H]1O[C@@H]([C@H]2COC3(CCCCC3)O2)[C@H]2OC3(CCCCC3)O[C@H]2[C@H]1O
InChIInChI=1S/C24H36O8/c1-2-27-18(25)10-9-16-19(26)21-22(32-24(31-21)13-7-4-8-14-24)20(29-16)17-15-28-23(30-17)11-5-3-6-12-23/h9-10,16-17,19-22,26H,2-8,11-15H2,1H3/b10-9+/t16-,17+,19-,20-,21-,22+/m0/s1
InChIKeyYOYNBYTUOSLOBB-YSYZNNTJSA-N
MW452.54 g/mol
LogP2.75
Rot. Bonds4

About ethyl (E)-3-[(3aR,4S,6S,7S,7aS)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-7-hydroxyspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-yl]prop-2-enoate

ethyl (E)-3-[(3aR,4S,6S,7S,7aS)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-7-hydroxyspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-yl]prop-2-enoate (PubChem CID 146240176) has the molecular formula C24H36O8 and a molecular weight of 452.54 g/mol. Its IUPAC name is ethyl (E)-3-[(3aR,4S,6S,7S,7aS)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-7-hydroxyspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(3aR,4S,6S,7S,7aS)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-7-hydroxyspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-yl]prop-2-enoate
PubChem CID146240176
Molecular FormulaC24H36O8
Molecular Weight452.54 g/mol
Exact Mass452.24
IUPAC Nameethyl (E)-3-[(3aR,4S,6S,7S,7aS)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-7-hydroxyspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@@H]1O[C@@H]([C@H]2COC3(CCCCC3)O2)[C@H]2OC3(CCCCC3)O[C@H]2[C@H]1O
InChIInChI=1S/C24H36O8/c1-2-27-18(25)10-9-16-19(26)21-22(32-24(31-21)13-7-4-8-14-24)20(29-16)17-15-28-23(30-17)11-5-3-6-12-23/h9-10,16-17,19-22,26H,2-8,11-15H2,1H3/b10-9+/t16-,17+,19-,20-,21-,22+/m0/s1
InChIKeyYOYNBYTUOSLOBB-YSYZNNTJSA-N
XLogP2.75
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-[(3aR,4S,6S,7S,7aS)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-7-hydroxyspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-yl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(3aR,4S,6S,7S,7aS)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-7-hydroxyspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(3aR,4S,6S,7S,7aS)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-7-hydroxyspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-yl]prop-2-enoate (CID 146240176) is ethyl (E)-3-[(3aR,4S,6S,7S,7aS)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-7-hydroxyspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(3aR,4S,6S,7S,7aS)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-7-hydroxyspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(3aR,4S,6S,7S,7aS)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-7-hydroxyspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-yl]prop-2-enoate is CCOC(=O)/C=C/[C@@H]1O[C@@H]([C@H]2COC3(CCCCC3)O2)[C@H]2OC3(CCCCC3)O[C@H]2[C@H]1O.
What is the InChIKey of ethyl (E)-3-[(3aR,4S,6S,7S,7aS)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-7-hydroxyspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-yl]prop-2-enoate?
The InChIKey is YOYNBYTUOSLOBB-YSYZNNTJSA-N. The full InChI is InChI=1S/C24H36O8/c1-2-27-18(25)10-9-16-19(26)21-22(32-24(31-21)13-7-4-8-14-24)20(29-16)17-15-28-23(30-17)11-5-3-6-12-23/h9-10,16-17,19-22,26H,2-8,11-15H2,1H3/b10-9+/t16-,17+,19-,20-,21-,22+/m0/s1.
What are the key properties of ethyl (E)-3-[(3aR,4S,6S,7S,7aS)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-7-hydroxyspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-yl]prop-2-enoate?
ethyl (E)-3-[(3aR,4S,6S,7S,7aS)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-7-hydroxyspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-yl]prop-2-enoate has a molecular weight of 452.54 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(3aR,4S,6S,7S,7aS)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-7-hydroxyspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-yl]prop-2-enoate is sourced from PubChem (CID 146240176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).