(1S,5R)-1-(hydroxymethyl)-4-(phenylmethoxymethyl)spiro[4.5]deca-3,9-dien-8-one

C19H22O3 — CID 127041221

IUPAC(1S,5R)-1-(hydroxymethyl)-4-(phenylmethoxymethyl)spiro[4.5]deca-3,9-dien-8-one
SMILESO=C1C=C[C@@]2(CC1)C(COCc1ccccc1)=CC[C@@H]2CO
InChIInChI=1S/C19H22O3/c20-12-16-6-7-17(19(16)10-8-18(21)9-11-19)14-22-13-15-4-2-1-3-5-15/h1-5,7-8,10,16,20H,6,9,11-14H2/t16-,19+/m1/s1
InChIKeyBBHBYVMLXQWNLR-APWZRJJASA-N
MW298.38 g/mol
LogP3.05
Rot. Bonds5

About (1S,5R)-1-(hydroxymethyl)-4-(phenylmethoxymethyl)spiro[4.5]deca-3,9-dien-8-one

(1S,5R)-1-(hydroxymethyl)-4-(phenylmethoxymethyl)spiro[4.5]deca-3,9-dien-8-one (PubChem CID 127041221) has the molecular formula C19H22O3 and a molecular weight of 298.38 g/mol. Its IUPAC name is (1S,5R)-1-(hydroxymethyl)-4-(phenylmethoxymethyl)spiro[4.5]deca-3,9-dien-8-one.

Molecular Properties

Compound Name(1S,5R)-1-(hydroxymethyl)-4-(phenylmethoxymethyl)spiro[4.5]deca-3,9-dien-8-one
PubChem CID127041221
Molecular FormulaC19H22O3
Molecular Weight298.38 g/mol
Exact Mass298.16
IUPAC Name(1S,5R)-1-(hydroxymethyl)-4-(phenylmethoxymethyl)spiro[4.5]deca-3,9-dien-8-one
SMILESO=C1C=C[C@@]2(CC1)C(COCc1ccccc1)=CC[C@@H]2CO
InChIInChI=1S/C19H22O3/c20-12-16-6-7-17(19(16)10-8-18(21)9-11-19)14-22-13-15-4-2-1-3-5-15/h1-5,7-8,10,16,20H,6,9,11-14H2/t16-,19+/m1/s1
InChIKeyBBHBYVMLXQWNLR-APWZRJJASA-N
XLogP3.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 53.05
H-Bond Donors ≤ 51
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 (1S,5R)-1-(hydroxymethyl)-4-(phenylmethoxymethyl)spiro[4.5]deca-3,9-dien-8-one?
The IUPAC name of (1S,5R)-1-(hydroxymethyl)-4-(phenylmethoxymethyl)spiro[4.5]deca-3,9-dien-8-one (CID 127041221) is (1S,5R)-1-(hydroxymethyl)-4-(phenylmethoxymethyl)spiro[4.5]deca-3,9-dien-8-one.
What is the SMILES notation for (1S,5R)-1-(hydroxymethyl)-4-(phenylmethoxymethyl)spiro[4.5]deca-3,9-dien-8-one?
The canonical SMILES for (1S,5R)-1-(hydroxymethyl)-4-(phenylmethoxymethyl)spiro[4.5]deca-3,9-dien-8-one is O=C1C=C[C@@]2(CC1)C(COCc1ccccc1)=CC[C@@H]2CO.
What is the InChIKey of (1S,5R)-1-(hydroxymethyl)-4-(phenylmethoxymethyl)spiro[4.5]deca-3,9-dien-8-one?
The InChIKey is BBHBYVMLXQWNLR-APWZRJJASA-N. The full InChI is InChI=1S/C19H22O3/c20-12-16-6-7-17(19(16)10-8-18(21)9-11-19)14-22-13-15-4-2-1-3-5-15/h1-5,7-8,10,16,20H,6,9,11-14H2/t16-,19+/m1/s1.
What are the key properties of (1S,5R)-1-(hydroxymethyl)-4-(phenylmethoxymethyl)spiro[4.5]deca-3,9-dien-8-one?
(1S,5R)-1-(hydroxymethyl)-4-(phenylmethoxymethyl)spiro[4.5]deca-3,9-dien-8-one has a molecular weight of 298.38 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-1-(hydroxymethyl)-4-(phenylmethoxymethyl)spiro[4.5]deca-3,9-dien-8-one is sourced from PubChem (CID 127041221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).