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

C24H34O7 — CID 178184631

IUPAC[(3aR,4S,6S,7S,7aR)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-6-ethenylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-yl] prop-2-enoate
SMILESC=CC(=O)O[C@@H]1[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]([C@H]2COC3(CCCCC3)O2)O[C@H]1C=C
InChIInChI=1S/C24H34O7/c1-3-16-19(28-18(25)4-2)21-22(31-24(30-21)13-9-6-10-14-24)20(27-16)17-15-26-23(29-17)11-7-5-8-12-23/h3-4,16-17,19-22H,1-2,5-15H2/t16-,17+,19-,20-,21-,22+/m0/s1
InChIKeyTZGHVSNPJDAHPE-KQXGTCBSSA-N
MW434.53 g/mol
LogP3.56
Rot. Bonds4

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

[(3aR,4S,6S,7S,7aR)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-6-ethenylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-yl] prop-2-enoate (PubChem CID 178184631) has the molecular formula C24H34O7 and a molecular weight of 434.53 g/mol. Its IUPAC name is [(3aR,4S,6S,7S,7aR)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-6-ethenylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-yl] prop-2-enoate.

Molecular Properties

Compound Name[(3aR,4S,6S,7S,7aR)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-6-ethenylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-yl] prop-2-enoate
PubChem CID178184631
Molecular FormulaC24H34O7
Molecular Weight434.53 g/mol
Exact Mass434.23
IUPAC Name[(3aR,4S,6S,7S,7aR)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-6-ethenylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-yl] prop-2-enoate
SMILESC=CC(=O)O[C@@H]1[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]([C@H]2COC3(CCCCC3)O2)O[C@H]1C=C
InChIInChI=1S/C24H34O7/c1-3-16-19(28-18(25)4-2)21-22(31-24(30-21)13-9-6-10-14-24)20(27-16)17-15-26-23(29-17)11-7-5-8-12-23/h3-4,16-17,19-22H,1-2,5-15H2/t16-,17+,19-,20-,21-,22+/m0/s1
InChIKeyTZGHVSNPJDAHPE-KQXGTCBSSA-N
XLogP3.56
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,6S,7S,7aR)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-6-ethenylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-yl] prop-2-enoate?
The IUPAC name of [(3aR,4S,6S,7S,7aR)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-6-ethenylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-yl] prop-2-enoate (CID 178184631) is [(3aR,4S,6S,7S,7aR)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-6-ethenylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-yl] prop-2-enoate.
What is the SMILES notation for [(3aR,4S,6S,7S,7aR)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-6-ethenylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-yl] prop-2-enoate?
The canonical SMILES for [(3aR,4S,6S,7S,7aR)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-6-ethenylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-yl] prop-2-enoate is C=CC(=O)O[C@@H]1[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]([C@H]2COC3(CCCCC3)O2)O[C@H]1C=C.
What is the InChIKey of [(3aR,4S,6S,7S,7aR)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-6-ethenylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-yl] prop-2-enoate?
The InChIKey is TZGHVSNPJDAHPE-KQXGTCBSSA-N. The full InChI is InChI=1S/C24H34O7/c1-3-16-19(28-18(25)4-2)21-22(31-24(30-21)13-9-6-10-14-24)20(27-16)17-15-26-23(29-17)11-7-5-8-12-23/h3-4,16-17,19-22H,1-2,5-15H2/t16-,17+,19-,20-,21-,22+/m0/s1.
What are the key properties of [(3aR,4S,6S,7S,7aR)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-6-ethenylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-yl] prop-2-enoate?
[(3aR,4S,6S,7S,7aR)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-6-ethenylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-yl] prop-2-enoate has a molecular weight of 434.53 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,6S,7S,7aR)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-6-ethenylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-yl] prop-2-enoate is sourced from PubChem (CID 178184631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).