(4R,4'aS,5R)-4,5-bis(ethenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one

C17H22O3 — CID 58713735

IUPAC(4R,4'aS,5R)-4,5-bis(ethenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one
SMILESC=C[C@H]1OC2(CCCC3=CC(=O)CC[C@@]32C)O[C@@H]1C=C
InChIInChI=1S/C17H22O3/c1-4-14-15(5-2)20-17(19-14)9-6-7-12-11-13(18)8-10-16(12,17)3/h4-5,11,14-15H,1-2,6-10H2,3H3/t14-,15-,16+/m1/s1
InChIKeyQFEIWUIAOBFQLO-OAGGEKHMSA-N
MW274.36 g/mol
LogP3.32
Rot. Bonds2

About (4R,4'aS,5R)-4,5-bis(ethenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one

(4R,4'aS,5R)-4,5-bis(ethenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one (PubChem CID 58713735) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is (4R,4'aS,5R)-4,5-bis(ethenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one.

Molecular Properties

Compound Name(4R,4'aS,5R)-4,5-bis(ethenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one
PubChem CID58713735
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name(4R,4'aS,5R)-4,5-bis(ethenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one
SMILESC=C[C@H]1OC2(CCCC3=CC(=O)CC[C@@]32C)O[C@@H]1C=C
InChIInChI=1S/C17H22O3/c1-4-14-15(5-2)20-17(19-14)9-6-7-12-11-13(18)8-10-16(12,17)3/h4-5,11,14-15H,1-2,6-10H2,3H3/t14-,15-,16+/m1/s1
InChIKeyQFEIWUIAOBFQLO-OAGGEKHMSA-N
XLogP3.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,4'aS,5R)-4,5-bis(ethenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one?
The IUPAC name of (4R,4'aS,5R)-4,5-bis(ethenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one (CID 58713735) is (4R,4'aS,5R)-4,5-bis(ethenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one.
What is the SMILES notation for (4R,4'aS,5R)-4,5-bis(ethenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one?
The canonical SMILES for (4R,4'aS,5R)-4,5-bis(ethenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one is C=C[C@H]1OC2(CCCC3=CC(=O)CC[C@@]32C)O[C@@H]1C=C.
What is the InChIKey of (4R,4'aS,5R)-4,5-bis(ethenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one?
The InChIKey is QFEIWUIAOBFQLO-OAGGEKHMSA-N. The full InChI is InChI=1S/C17H22O3/c1-4-14-15(5-2)20-17(19-14)9-6-7-12-11-13(18)8-10-16(12,17)3/h4-5,11,14-15H,1-2,6-10H2,3H3/t14-,15-,16+/m1/s1.
What are the key properties of (4R,4'aS,5R)-4,5-bis(ethenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one?
(4R,4'aS,5R)-4,5-bis(ethenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one has a molecular weight of 274.36 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4'aS,5R)-4,5-bis(ethenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one is sourced from PubChem (CID 58713735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).