4'a-benzylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one

C19H22O3 — CID 58713667

IUPAC4'a-benzylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one
SMILESO=C1C=C2CCCC3(OCCO3)C2(Cc2ccccc2)CC1
InChIInChI=1S/C19H22O3/c20-17-8-10-18(14-15-5-2-1-3-6-15)16(13-17)7-4-9-19(18)21-11-12-22-19/h1-3,5-6,13H,4,7-12,14H2
InChIKeyVKFPYBJIBNSMSS-UHFFFAOYSA-N
MW298.38 g/mol
LogP3.43
Rot. Bonds2

About 4'a-benzylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one

4'a-benzylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one (PubChem CID 58713667) has the molecular formula C19H22O3 and a molecular weight of 298.38 g/mol. Its IUPAC name is 4'a-benzylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one.

Molecular Properties

Compound Name4'a-benzylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one
PubChem CID58713667
Molecular FormulaC19H22O3
Molecular Weight298.38 g/mol
Exact Mass298.16
IUPAC Name4'a-benzylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one
SMILESO=C1C=C2CCCC3(OCCO3)C2(Cc2ccccc2)CC1
InChIInChI=1S/C19H22O3/c20-17-8-10-18(14-15-5-2-1-3-6-15)16(13-17)7-4-9-19(18)21-11-12-22-19/h1-3,5-6,13H,4,7-12,14H2
InChIKeyVKFPYBJIBNSMSS-UHFFFAOYSA-N
XLogP3.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4'a-benzylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one?
The IUPAC name of 4'a-benzylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one (CID 58713667) is 4'a-benzylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one.
What is the SMILES notation for 4'a-benzylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one?
The canonical SMILES for 4'a-benzylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one is O=C1C=C2CCCC3(OCCO3)C2(Cc2ccccc2)CC1.
What is the InChIKey of 4'a-benzylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one?
The InChIKey is VKFPYBJIBNSMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O3/c20-17-8-10-18(14-15-5-2-1-3-6-15)16(13-17)7-4-9-19(18)21-11-12-22-19/h1-3,5-6,13H,4,7-12,14H2.
What are the key properties of 4'a-benzylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one?
4'a-benzylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one has a molecular weight of 298.38 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4'a-benzylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one is sourced from PubChem (CID 58713667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).