(4S,4aS,8aR)-8a-hydroxy-4-tri(propan-2-yl)silyloxy-4a,5-dihydro-4H-naphthalene-1,8-dione

C19H30O4Si — CID 11439525

IUPAC(4S,4aS,8aR)-8a-hydroxy-4-tri(propan-2-yl)silyloxy-4a,5-dihydro-4H-naphthalene-1,8-dione
SMILESCC(C)[Si](O[C@H]1C=CC(=O)[C@]2(O)C(=O)C=CC[C@@H]12)(C(C)C)C(C)C
InChIInChI=1S/C19H30O4Si/c1-12(2)24(13(3)4,14(5)6)23-16-10-11-18(21)19(22)15(16)8-7-9-17(19)20/h7,9-16,22H,8H2,1-6H3/t15-,16-,19+/m0/s1
InChIKeyJPJFQACHUZBYOA-TXPKVOOTSA-N
MW350.53 g/mol
LogP3.56
Rot. Bonds5

About (4S,4aS,8aR)-8a-hydroxy-4-tri(propan-2-yl)silyloxy-4a,5-dihydro-4H-naphthalene-1,8-dione

(4S,4aS,8aR)-8a-hydroxy-4-tri(propan-2-yl)silyloxy-4a,5-dihydro-4H-naphthalene-1,8-dione (PubChem CID 11439525) has the molecular formula C19H30O4Si and a molecular weight of 350.53 g/mol. Its IUPAC name is (4S,4aS,8aR)-8a-hydroxy-4-tri(propan-2-yl)silyloxy-4a,5-dihydro-4H-naphthalene-1,8-dione.

Molecular Properties

Compound Name(4S,4aS,8aR)-8a-hydroxy-4-tri(propan-2-yl)silyloxy-4a,5-dihydro-4H-naphthalene-1,8-dione
PubChem CID11439525
Molecular FormulaC19H30O4Si
Molecular Weight350.53 g/mol
Exact Mass350.19
IUPAC Name(4S,4aS,8aR)-8a-hydroxy-4-tri(propan-2-yl)silyloxy-4a,5-dihydro-4H-naphthalene-1,8-dione
SMILESCC(C)[Si](O[C@H]1C=CC(=O)[C@]2(O)C(=O)C=CC[C@@H]12)(C(C)C)C(C)C
InChIInChI=1S/C19H30O4Si/c1-12(2)24(13(3)4,14(5)6)23-16-10-11-18(21)19(22)15(16)8-7-9-17(19)20/h7,9-16,22H,8H2,1-6H3/t15-,16-,19+/m0/s1
InChIKeyJPJFQACHUZBYOA-TXPKVOOTSA-N
XLogP3.56
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.53
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-hydroxy-6-methylcyclohex-2-en-1-one
CID 135010345
(4S,4aR,8aR)-4-tri(propan-2-yl)silyloxy-4,4a,5,8a-tetrahydronaphthalene-1,8-dione
CID 11151792
(4S,4aS,8aS)-8a-hydroxy-4-tri(propan-2-yl)silyloxy-4a,5-dihydro-4H-naphthalene-1,8-dione
CID 11291050
(4S,8aS)-8a-hydroxy-4-tri(propan-2-yl)silyloxy-4a,5-dihydro-4H-naphthalene-1,8-dione
CID 101185219
(4S,5S,6R)-4-[dimethyl(2-methylbutan-2-yl)silyl]oxy-5,6-dihydroxy-6-methylcyclohex-2-en-1-one
CID 101220202

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,8aR)-8a-hydroxy-4-tri(propan-2-yl)silyloxy-4a,5-dihydro-4H-naphthalene-1,8-dione?
The IUPAC name of (4S,4aS,8aR)-8a-hydroxy-4-tri(propan-2-yl)silyloxy-4a,5-dihydro-4H-naphthalene-1,8-dione (CID 11439525) is (4S,4aS,8aR)-8a-hydroxy-4-tri(propan-2-yl)silyloxy-4a,5-dihydro-4H-naphthalene-1,8-dione.
What is the SMILES notation for (4S,4aS,8aR)-8a-hydroxy-4-tri(propan-2-yl)silyloxy-4a,5-dihydro-4H-naphthalene-1,8-dione?
The canonical SMILES for (4S,4aS,8aR)-8a-hydroxy-4-tri(propan-2-yl)silyloxy-4a,5-dihydro-4H-naphthalene-1,8-dione is CC(C)[Si](O[C@H]1C=CC(=O)[C@]2(O)C(=O)C=CC[C@@H]12)(C(C)C)C(C)C.
What is the InChIKey of (4S,4aS,8aR)-8a-hydroxy-4-tri(propan-2-yl)silyloxy-4a,5-dihydro-4H-naphthalene-1,8-dione?
The InChIKey is JPJFQACHUZBYOA-TXPKVOOTSA-N. The full InChI is InChI=1S/C19H30O4Si/c1-12(2)24(13(3)4,14(5)6)23-16-10-11-18(21)19(22)15(16)8-7-9-17(19)20/h7,9-16,22H,8H2,1-6H3/t15-,16-,19+/m0/s1.
What are the key properties of (4S,4aS,8aR)-8a-hydroxy-4-tri(propan-2-yl)silyloxy-4a,5-dihydro-4H-naphthalene-1,8-dione?
(4S,4aS,8aR)-8a-hydroxy-4-tri(propan-2-yl)silyloxy-4a,5-dihydro-4H-naphthalene-1,8-dione has a molecular weight of 350.53 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,8aR)-8a-hydroxy-4-tri(propan-2-yl)silyloxy-4a,5-dihydro-4H-naphthalene-1,8-dione is sourced from PubChem (CID 11439525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).