(5aS,7aS,11aS,11bS)-4,4,8,8,11a-pentamethyl-5a,7a,9,10,11,11b-hexahydro-5H-benzo[g][3,2]benzoxasilepin-1-one

C18H30O2Si — CID 23583616

IUPAC(5aS,7aS,11aS,11bS)-4,4,8,8,11a-pentamethyl-5a,7a,9,10,11,11b-hexahydro-5H-benzo[g][3,2]benzoxasilepin-1-one
SMILESCC1(C)CCC[C@]2(C)[C@H]3C(=O)CO[Si](C)(C)C[C@H]3C=C[C@@H]12
InChIInChI=1S/C18H30O2Si/c1-17(2)9-6-10-18(3)15(17)8-7-13-12-21(4,5)20-11-14(19)16(13)18/h7-8,13,15-16H,6,9-12H2,1-5H3/t13-,15+,16-,18+/m1/s1
InChIKeyDXAZOOVWOBUUED-VUNQQRPYSA-N
MW306.52 g/mol
LogP4.43
Rot. Bonds

About (5aS,7aS,11aS,11bS)-4,4,8,8,11a-pentamethyl-5a,7a,9,10,11,11b-hexahydro-5H-benzo[g][3,2]benzoxasilepin-1-one

(5aS,7aS,11aS,11bS)-4,4,8,8,11a-pentamethyl-5a,7a,9,10,11,11b-hexahydro-5H-benzo[g][3,2]benzoxasilepin-1-one (PubChem CID 23583616) has the molecular formula C18H30O2Si and a molecular weight of 306.52 g/mol. Its IUPAC name is (5aS,7aS,11aS,11bS)-4,4,8,8,11a-pentamethyl-5a,7a,9,10,11,11b-hexahydro-5H-benzo[g][3,2]benzoxasilepin-1-one.

Molecular Properties

Compound Name(5aS,7aS,11aS,11bS)-4,4,8,8,11a-pentamethyl-5a,7a,9,10,11,11b-hexahydro-5H-benzo[g][3,2]benzoxasilepin-1-one
PubChem CID23583616
Molecular FormulaC18H30O2Si
Molecular Weight306.52 g/mol
Exact Mass306.20
IUPAC Name(5aS,7aS,11aS,11bS)-4,4,8,8,11a-pentamethyl-5a,7a,9,10,11,11b-hexahydro-5H-benzo[g][3,2]benzoxasilepin-1-one
SMILESCC1(C)CCC[C@]2(C)[C@H]3C(=O)CO[Si](C)(C)C[C@H]3C=C[C@@H]12
InChIInChI=1S/C18H30O2Si/c1-17(2)9-6-10-18(3)15(17)8-7-13-12-21(4,5)20-11-14(19)16(13)18/h7-8,13,15-16H,6,9-12H2,1-5H3/t13-,15+,16-,18+/m1/s1
InChIKeyDXAZOOVWOBUUED-VUNQQRPYSA-N
XLogP4.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.52
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (5aS,7aS,11aS,11bS)-4,4,8,8,11a-pentamethyl-5a,7a,9,10,11,11b-hexahydro-5H-benzo[g][3,2]benzoxasilepin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aS,7aS,11aS,11bS)-4,4,8,8,11a-pentamethyl-5a,7a,9,10,11,11b-hexahydro-5H-benzo[g][3,2]benzoxasilepin-1-one?
The IUPAC name of (5aS,7aS,11aS,11bS)-4,4,8,8,11a-pentamethyl-5a,7a,9,10,11,11b-hexahydro-5H-benzo[g][3,2]benzoxasilepin-1-one (CID 23583616) is (5aS,7aS,11aS,11bS)-4,4,8,8,11a-pentamethyl-5a,7a,9,10,11,11b-hexahydro-5H-benzo[g][3,2]benzoxasilepin-1-one.
What is the SMILES notation for (5aS,7aS,11aS,11bS)-4,4,8,8,11a-pentamethyl-5a,7a,9,10,11,11b-hexahydro-5H-benzo[g][3,2]benzoxasilepin-1-one?
The canonical SMILES for (5aS,7aS,11aS,11bS)-4,4,8,8,11a-pentamethyl-5a,7a,9,10,11,11b-hexahydro-5H-benzo[g][3,2]benzoxasilepin-1-one is CC1(C)CCC[C@]2(C)[C@H]3C(=O)CO[Si](C)(C)C[C@H]3C=C[C@@H]12.
What is the InChIKey of (5aS,7aS,11aS,11bS)-4,4,8,8,11a-pentamethyl-5a,7a,9,10,11,11b-hexahydro-5H-benzo[g][3,2]benzoxasilepin-1-one?
The InChIKey is DXAZOOVWOBUUED-VUNQQRPYSA-N. The full InChI is InChI=1S/C18H30O2Si/c1-17(2)9-6-10-18(3)15(17)8-7-13-12-21(4,5)20-11-14(19)16(13)18/h7-8,13,15-16H,6,9-12H2,1-5H3/t13-,15+,16-,18+/m1/s1.
What are the key properties of (5aS,7aS,11aS,11bS)-4,4,8,8,11a-pentamethyl-5a,7a,9,10,11,11b-hexahydro-5H-benzo[g][3,2]benzoxasilepin-1-one?
(5aS,7aS,11aS,11bS)-4,4,8,8,11a-pentamethyl-5a,7a,9,10,11,11b-hexahydro-5H-benzo[g][3,2]benzoxasilepin-1-one has a molecular weight of 306.52 g/mol, XLogP of 4.43, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,7aS,11aS,11bS)-4,4,8,8,11a-pentamethyl-5a,7a,9,10,11,11b-hexahydro-5H-benzo[g][3,2]benzoxasilepin-1-one is sourced from PubChem (CID 23583616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).