(4'aR)-4'a-[(E)-prop-1-enyl]spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one

C15H20O3 — CID 10800578

IUPAC(4'aR)-4'a-[(E)-prop-1-enyl]spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one
SMILESC/C=C/[C@]12CCC(=O)C=C1CCCC21OCCO1
InChIInChI=1S/C15H20O3/c1-2-6-14-8-5-13(16)11-12(14)4-3-7-15(14)17-9-10-18-15/h2,6,11H,3-5,7-10H2,1H3/b6-2+/t14-/m0/s1
InChIKeySHJJAKGYWQTWHK-XCVZWFEFSA-N
MW248.32 g/mol
LogP2.77
Rot. Bonds1

About (4'aR)-4'a-[(E)-prop-1-enyl]spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one

(4'aR)-4'a-[(E)-prop-1-enyl]spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one (PubChem CID 10800578) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (4'aR)-4'a-[(E)-prop-1-enyl]spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one.

Molecular Properties

Compound Name(4'aR)-4'a-[(E)-prop-1-enyl]spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one
PubChem CID10800578
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(4'aR)-4'a-[(E)-prop-1-enyl]spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one
SMILESC/C=C/[C@]12CCC(=O)C=C1CCCC21OCCO1
InChIInChI=1S/C15H20O3/c1-2-6-14-8-5-13(16)11-12(14)4-3-7-15(14)17-9-10-18-15/h2,6,11H,3-5,7-10H2,1H3/b6-2+/t14-/m0/s1
InChIKeySHJJAKGYWQTWHK-XCVZWFEFSA-N
XLogP2.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.77
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 (4'aR)-4'a-[(E)-prop-1-enyl]spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one?
The IUPAC name of (4'aR)-4'a-[(E)-prop-1-enyl]spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one (CID 10800578) is (4'aR)-4'a-[(E)-prop-1-enyl]spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one.
What is the SMILES notation for (4'aR)-4'a-[(E)-prop-1-enyl]spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one?
The canonical SMILES for (4'aR)-4'a-[(E)-prop-1-enyl]spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one is C/C=C/[C@]12CCC(=O)C=C1CCCC21OCCO1.
What is the InChIKey of (4'aR)-4'a-[(E)-prop-1-enyl]spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one?
The InChIKey is SHJJAKGYWQTWHK-XCVZWFEFSA-N. The full InChI is InChI=1S/C15H20O3/c1-2-6-14-8-5-13(16)11-12(14)4-3-7-15(14)17-9-10-18-15/h2,6,11H,3-5,7-10H2,1H3/b6-2+/t14-/m0/s1.
What are the key properties of (4'aR)-4'a-[(E)-prop-1-enyl]spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one?
(4'aR)-4'a-[(E)-prop-1-enyl]spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one has a molecular weight of 248.32 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4'aR)-4'a-[(E)-prop-1-enyl]spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one is sourced from PubChem (CID 10800578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).