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

C22H38O5Si — CID 10835413

IUPAC(4S,4'aS,5'R,8'aS)-7'-[[tert-butyl(dimethyl)silyl]oxymethyl]-5'-hydroxy-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[Si](C)(C)C(C)(C)C)[C@]21COC(=O)O1
InChIInChI=1S/C22H38O5Si/c1-19(2,3)28(7,8)26-13-15-12-16(23)17-20(4,5)10-9-11-21(17,6)22(15)14-25-18(24)27-22/h12,16-17,23H,9-11,13-14H2,1-8H3/t16-,17+,21+,22-/m1/s1
InChIKeyLSSRQOUWULDZIX-XKPGHWPRSA-N
MW410.63 g/mol
LogP5.05
Rot. Bonds3

About (4S,4'aS,5'R,8'aS)-7'-[[tert-butyl(dimethyl)silyl]oxymethyl]-5'-hydroxy-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)-7'-[[tert-butyl(dimethyl)silyl]oxymethyl]-5'-hydroxy-4',4',8'a-trimethylspiro[1,3-dioxolane-4,8'-2,3,4a,5-tetrahydro-1H-naphthalene]-2-one (PubChem CID 10835413) has the molecular formula C22H38O5Si and a molecular weight of 410.63 g/mol. Its IUPAC name is (4S,4'aS,5'R,8'aS)-7'-[[tert-butyl(dimethyl)silyl]oxymethyl]-5'-hydroxy-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)-7'-[[tert-butyl(dimethyl)silyl]oxymethyl]-5'-hydroxy-4',4',8'a-trimethylspiro[1,3-dioxolane-4,8'-2,3,4a,5-tetrahydro-1H-naphthalene]-2-one
PubChem CID10835413
Molecular FormulaC22H38O5Si
Molecular Weight410.63 g/mol
Exact Mass410.25
IUPAC Name(4S,4'aS,5'R,8'aS)-7'-[[tert-butyl(dimethyl)silyl]oxymethyl]-5'-hydroxy-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[Si](C)(C)C(C)(C)C)[C@]21COC(=O)O1
InChIInChI=1S/C22H38O5Si/c1-19(2,3)28(7,8)26-13-15-12-16(23)17-20(4,5)10-9-11-21(17,6)22(15)14-25-18(24)27-22/h12,16-17,23H,9-11,13-14H2,1-8H3/t16-,17+,21+,22-/m1/s1
InChIKeyLSSRQOUWULDZIX-XKPGHWPRSA-N
XLogP5.05
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.63
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,4'aS,5'R,8'aS)-7'-[[tert-butyl(dimethyl)silyl]oxymethyl]-5'-hydroxy-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)-7'-[[tert-butyl(dimethyl)silyl]oxymethyl]-5'-hydroxy-4',4',8'a-trimethylspiro[1,3-dioxolane-4,8'-2,3,4a,5-tetrahydro-1H-naphthalene]-2-one (CID 10835413) is (4S,4'aS,5'R,8'aS)-7'-[[tert-butyl(dimethyl)silyl]oxymethyl]-5'-hydroxy-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)-7'-[[tert-butyl(dimethyl)silyl]oxymethyl]-5'-hydroxy-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)-7'-[[tert-butyl(dimethyl)silyl]oxymethyl]-5'-hydroxy-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[Si](C)(C)C(C)(C)C)[C@]21COC(=O)O1.
What is the InChIKey of (4S,4'aS,5'R,8'aS)-7'-[[tert-butyl(dimethyl)silyl]oxymethyl]-5'-hydroxy-4',4',8'a-trimethylspiro[1,3-dioxolane-4,8'-2,3,4a,5-tetrahydro-1H-naphthalene]-2-one?
The InChIKey is LSSRQOUWULDZIX-XKPGHWPRSA-N. The full InChI is InChI=1S/C22H38O5Si/c1-19(2,3)28(7,8)26-13-15-12-16(23)17-20(4,5)10-9-11-21(17,6)22(15)14-25-18(24)27-22/h12,16-17,23H,9-11,13-14H2,1-8H3/t16-,17+,21+,22-/m1/s1.
What are the key properties of (4S,4'aS,5'R,8'aS)-7'-[[tert-butyl(dimethyl)silyl]oxymethyl]-5'-hydroxy-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)-7'-[[tert-butyl(dimethyl)silyl]oxymethyl]-5'-hydroxy-4',4',8'a-trimethylspiro[1,3-dioxolane-4,8'-2,3,4a,5-tetrahydro-1H-naphthalene]-2-one has a molecular weight of 410.63 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4'aS,5'R,8'aS)-7'-[[tert-butyl(dimethyl)silyl]oxymethyl]-5'-hydroxy-4',4',8'a-trimethylspiro[1,3-dioxolane-4,8'-2,3,4a,5-tetrahydro-1H-naphthalene]-2-one is sourced from PubChem (CID 10835413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).