(3S,4aS,10bR)-3-tert-butyl-3,10,10b-trimethyl-4a,5-dihydrobenzo[h][1,2,4]benzotrioxin-6-one

C18H24O4 — CID 134927866

IUPAC(3S,4aS,10bR)-3-tert-butyl-3,10,10b-trimethyl-4a,5-dihydrobenzo[h][1,2,4]benzotrioxin-6-one
SMILESCc1cccc2c1[C@@]1(C)OO[C@@](C)(C(C)(C)C)O[C@H]1CC2=O
InChIInChI=1S/C18H24O4/c1-11-8-7-9-12-13(19)10-14-17(5,15(11)12)21-22-18(6,20-14)16(2,3)4/h7-9,14H,10H2,1-6H3/t14-,17-,18-/m0/s1
InChIKeyBQXKKDGMUXKXTE-WBAXXEDZSA-N
MW304.39 g/mol
LogP3.91
Rot. Bonds

About (3S,4aS,10bR)-3-tert-butyl-3,10,10b-trimethyl-4a,5-dihydrobenzo[h][1,2,4]benzotrioxin-6-one

(3S,4aS,10bR)-3-tert-butyl-3,10,10b-trimethyl-4a,5-dihydrobenzo[h][1,2,4]benzotrioxin-6-one (PubChem CID 134927866) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is (3S,4aS,10bR)-3-tert-butyl-3,10,10b-trimethyl-4a,5-dihydrobenzo[h][1,2,4]benzotrioxin-6-one.

Molecular Properties

Compound Name(3S,4aS,10bR)-3-tert-butyl-3,10,10b-trimethyl-4a,5-dihydrobenzo[h][1,2,4]benzotrioxin-6-one
PubChem CID134927866
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Name(3S,4aS,10bR)-3-tert-butyl-3,10,10b-trimethyl-4a,5-dihydrobenzo[h][1,2,4]benzotrioxin-6-one
SMILESCc1cccc2c1[C@@]1(C)OO[C@@](C)(C(C)(C)C)O[C@H]1CC2=O
InChIInChI=1S/C18H24O4/c1-11-8-7-9-12-13(19)10-14-17(5,15(11)12)21-22-18(6,20-14)16(2,3)4/h7-9,14H,10H2,1-6H3/t14-,17-,18-/m0/s1
InChIKeyBQXKKDGMUXKXTE-WBAXXEDZSA-N
XLogP3.91
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 82504593
2-methyl-1-(4-methyl-2,3-dihydro-1-benzofuran-2-yl)propan-2-ol
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CID 95931194
methyl 7-methyl-3-oxo-1,2-dihydroindene-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of (3S,4aS,10bR)-3-tert-butyl-3,10,10b-trimethyl-4a,5-dihydrobenzo[h][1,2,4]benzotrioxin-6-one?
The IUPAC name of (3S,4aS,10bR)-3-tert-butyl-3,10,10b-trimethyl-4a,5-dihydrobenzo[h][1,2,4]benzotrioxin-6-one (CID 134927866) is (3S,4aS,10bR)-3-tert-butyl-3,10,10b-trimethyl-4a,5-dihydrobenzo[h][1,2,4]benzotrioxin-6-one.
What is the SMILES notation for (3S,4aS,10bR)-3-tert-butyl-3,10,10b-trimethyl-4a,5-dihydrobenzo[h][1,2,4]benzotrioxin-6-one?
The canonical SMILES for (3S,4aS,10bR)-3-tert-butyl-3,10,10b-trimethyl-4a,5-dihydrobenzo[h][1,2,4]benzotrioxin-6-one is Cc1cccc2c1[C@@]1(C)OO[C@@](C)(C(C)(C)C)O[C@H]1CC2=O.
What is the InChIKey of (3S,4aS,10bR)-3-tert-butyl-3,10,10b-trimethyl-4a,5-dihydrobenzo[h][1,2,4]benzotrioxin-6-one?
The InChIKey is BQXKKDGMUXKXTE-WBAXXEDZSA-N. The full InChI is InChI=1S/C18H24O4/c1-11-8-7-9-12-13(19)10-14-17(5,15(11)12)21-22-18(6,20-14)16(2,3)4/h7-9,14H,10H2,1-6H3/t14-,17-,18-/m0/s1.
What are the key properties of (3S,4aS,10bR)-3-tert-butyl-3,10,10b-trimethyl-4a,5-dihydrobenzo[h][1,2,4]benzotrioxin-6-one?
(3S,4aS,10bR)-3-tert-butyl-3,10,10b-trimethyl-4a,5-dihydrobenzo[h][1,2,4]benzotrioxin-6-one has a molecular weight of 304.39 g/mol, XLogP of 3.91, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aS,10bR)-3-tert-butyl-3,10,10b-trimethyl-4a,5-dihydrobenzo[h][1,2,4]benzotrioxin-6-one is sourced from PubChem (CID 134927866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).