(4S,4'aS,5'R,8'aS)-5'-hydroxy-7'-(hydroxymethyl)-4',4',8'a-trimethylspiro[1,3-dioxolane-4,8'-2,3,4a,5-tetrahydro-1H-naphthalene]-2-one

C16H24O5 — CID 10637685

IUPAC(4S,4'aS,5'R,8'aS)-5'-hydroxy-7'-(hydroxymethyl)-4',4',8'a-trimethylspiro[1,3-dioxolane-4,8'-2,3,4a,5-tetrahydro-1H-naphthalene]-2-one
SMILESCC1(C)CCC[C@@]2(C)[C@H]1[C@H](O)C=C(CO)[C@]21COC(=O)O1
InChIInChI=1S/C16H24O5/c1-14(2)5-4-6-15(3)12(14)11(18)7-10(8-17)16(15)9-20-13(19)21-16/h7,11-12,17-18H,4-6,8-9H2,1-3H3/t11-,12+,15+,16-/m1/s1
InChIKeySDXHCPHOMLECQM-GUYJKWIASA-N
MW296.36 g/mol
LogP2.02
Rot. Bonds1

About (4S,4'aS,5'R,8'aS)-5'-hydroxy-7'-(hydroxymethyl)-4',4',8'a-trimethylspiro[1,3-dioxolane-4,8'-2,3,4a,5-tetrahydro-1H-naphthalene]-2-one

(4S,4'aS,5'R,8'aS)-5'-hydroxy-7'-(hydroxymethyl)-4',4',8'a-trimethylspiro[1,3-dioxolane-4,8'-2,3,4a,5-tetrahydro-1H-naphthalene]-2-one (PubChem CID 10637685) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is (4S,4'aS,5'R,8'aS)-5'-hydroxy-7'-(hydroxymethyl)-4',4',8'a-trimethylspiro[1,3-dioxolane-4,8'-2,3,4a,5-tetrahydro-1H-naphthalene]-2-one.

Molecular Properties

Compound Name(4S,4'aS,5'R,8'aS)-5'-hydroxy-7'-(hydroxymethyl)-4',4',8'a-trimethylspiro[1,3-dioxolane-4,8'-2,3,4a,5-tetrahydro-1H-naphthalene]-2-one
PubChem CID10637685
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Name(4S,4'aS,5'R,8'aS)-5'-hydroxy-7'-(hydroxymethyl)-4',4',8'a-trimethylspiro[1,3-dioxolane-4,8'-2,3,4a,5-tetrahydro-1H-naphthalene]-2-one
SMILESCC1(C)CCC[C@@]2(C)[C@H]1[C@H](O)C=C(CO)[C@]21COC(=O)O1
InChIInChI=1S/C16H24O5/c1-14(2)5-4-6-15(3)12(14)11(18)7-10(8-17)16(15)9-20-13(19)21-16/h7,11-12,17-18H,4-6,8-9H2,1-3H3/t11-,12+,15+,16-/m1/s1
InChIKeySDXHCPHOMLECQM-GUYJKWIASA-N
XLogP2.02
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4S,4'aS,5'R,8'aS)-5'-hydroxy-7'-(hydroxymethyl)-4',4',8'a-trimethylspiro[1,3-dioxolane-4,8'-2,3,4a,5-tetrahydro-1H-naphthalene]-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,4'aS,5'R,8'aS)-5'-hydroxy-7'-(hydroxymethyl)-4',4',8'a-trimethylspiro[1,3-dioxolane-4,8'-2,3,4a,5-tetrahydro-1H-naphthalene]-2-one?
The IUPAC name of (4S,4'aS,5'R,8'aS)-5'-hydroxy-7'-(hydroxymethyl)-4',4',8'a-trimethylspiro[1,3-dioxolane-4,8'-2,3,4a,5-tetrahydro-1H-naphthalene]-2-one (CID 10637685) is (4S,4'aS,5'R,8'aS)-5'-hydroxy-7'-(hydroxymethyl)-4',4',8'a-trimethylspiro[1,3-dioxolane-4,8'-2,3,4a,5-tetrahydro-1H-naphthalene]-2-one.
What is the SMILES notation for (4S,4'aS,5'R,8'aS)-5'-hydroxy-7'-(hydroxymethyl)-4',4',8'a-trimethylspiro[1,3-dioxolane-4,8'-2,3,4a,5-tetrahydro-1H-naphthalene]-2-one?
The canonical SMILES for (4S,4'aS,5'R,8'aS)-5'-hydroxy-7'-(hydroxymethyl)-4',4',8'a-trimethylspiro[1,3-dioxolane-4,8'-2,3,4a,5-tetrahydro-1H-naphthalene]-2-one is CC1(C)CCC[C@@]2(C)[C@H]1[C@H](O)C=C(CO)[C@]21COC(=O)O1.
What is the InChIKey of (4S,4'aS,5'R,8'aS)-5'-hydroxy-7'-(hydroxymethyl)-4',4',8'a-trimethylspiro[1,3-dioxolane-4,8'-2,3,4a,5-tetrahydro-1H-naphthalene]-2-one?
The InChIKey is SDXHCPHOMLECQM-GUYJKWIASA-N. The full InChI is InChI=1S/C16H24O5/c1-14(2)5-4-6-15(3)12(14)11(18)7-10(8-17)16(15)9-20-13(19)21-16/h7,11-12,17-18H,4-6,8-9H2,1-3H3/t11-,12+,15+,16-/m1/s1.
What are the key properties of (4S,4'aS,5'R,8'aS)-5'-hydroxy-7'-(hydroxymethyl)-4',4',8'a-trimethylspiro[1,3-dioxolane-4,8'-2,3,4a,5-tetrahydro-1H-naphthalene]-2-one?
(4S,4'aS,5'R,8'aS)-5'-hydroxy-7'-(hydroxymethyl)-4',4',8'a-trimethylspiro[1,3-dioxolane-4,8'-2,3,4a,5-tetrahydro-1H-naphthalene]-2-one has a molecular weight of 296.36 g/mol, XLogP of 2.02, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4'aS,5'R,8'aS)-5'-hydroxy-7'-(hydroxymethyl)-4',4',8'a-trimethylspiro[1,3-dioxolane-4,8'-2,3,4a,5-tetrahydro-1H-naphthalene]-2-one is sourced from PubChem (CID 10637685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).