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

C17H18O2 — CID 127037847

IUPAC(1S,5R)-1-(hydroxymethyl)-4-phenylspiro[4.5]deca-3,9-dien-8-one
SMILESO=C1C=C[C@@]2(CC1)C(c1ccccc1)=CC[C@@H]2CO
InChIInChI=1S/C17H18O2/c18-12-14-6-7-16(13-4-2-1-3-5-13)17(14)10-8-15(19)9-11-17/h1-5,7-8,10,14,18H,6,9,11-12H2/t14-,17+/m1/s1
InChIKeySHXWGXXNTZXPBX-PBHICJAKSA-N
MW254.33 g/mol
LogP2.99
Rot. Bonds2

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

(1S,5R)-1-(hydroxymethyl)-4-phenylspiro[4.5]deca-3,9-dien-8-one (PubChem CID 127037847) has the molecular formula C17H18O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is (1S,5R)-1-(hydroxymethyl)-4-phenylspiro[4.5]deca-3,9-dien-8-one.

Molecular Properties

Compound Name(1S,5R)-1-(hydroxymethyl)-4-phenylspiro[4.5]deca-3,9-dien-8-one
PubChem CID127037847
Molecular FormulaC17H18O2
Molecular Weight254.33 g/mol
Exact Mass254.13
IUPAC Name(1S,5R)-1-(hydroxymethyl)-4-phenylspiro[4.5]deca-3,9-dien-8-one
SMILESO=C1C=C[C@@]2(CC1)C(c1ccccc1)=CC[C@@H]2CO
InChIInChI=1S/C17H18O2/c18-12-14-6-7-16(13-4-2-1-3-5-13)17(14)10-8-15(19)9-11-17/h1-5,7-8,10,14,18H,6,9,11-12H2/t14-,17+/m1/s1
InChIKeySHXWGXXNTZXPBX-PBHICJAKSA-N
XLogP2.99
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-1-(hydroxymethyl)-4-phenylspiro[4.5]deca-3,9-dien-8-one?
The IUPAC name of (1S,5R)-1-(hydroxymethyl)-4-phenylspiro[4.5]deca-3,9-dien-8-one (CID 127037847) is (1S,5R)-1-(hydroxymethyl)-4-phenylspiro[4.5]deca-3,9-dien-8-one.
What is the SMILES notation for (1S,5R)-1-(hydroxymethyl)-4-phenylspiro[4.5]deca-3,9-dien-8-one?
The canonical SMILES for (1S,5R)-1-(hydroxymethyl)-4-phenylspiro[4.5]deca-3,9-dien-8-one is O=C1C=C[C@@]2(CC1)C(c1ccccc1)=CC[C@@H]2CO.
What is the InChIKey of (1S,5R)-1-(hydroxymethyl)-4-phenylspiro[4.5]deca-3,9-dien-8-one?
The InChIKey is SHXWGXXNTZXPBX-PBHICJAKSA-N. The full InChI is InChI=1S/C17H18O2/c18-12-14-6-7-16(13-4-2-1-3-5-13)17(14)10-8-15(19)9-11-17/h1-5,7-8,10,14,18H,6,9,11-12H2/t14-,17+/m1/s1.
What are the key properties of (1S,5R)-1-(hydroxymethyl)-4-phenylspiro[4.5]deca-3,9-dien-8-one?
(1S,5R)-1-(hydroxymethyl)-4-phenylspiro[4.5]deca-3,9-dien-8-one has a molecular weight of 254.33 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-1-(hydroxymethyl)-4-phenylspiro[4.5]deca-3,9-dien-8-one is sourced from PubChem (CID 127037847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).