(2R,5R,5aR)-9a-ethenyl-2,5,6,6-tetramethyl-4,5,5a,7,8,9-hexahydrobenzo[b]oxepin-3-one

C16H26O2 — CID 142081323

IUPAC(2R,5R,5aR)-9a-ethenyl-2,5,6,6-tetramethyl-4,5,5a,7,8,9-hexahydrobenzo[b]oxepin-3-one
SMILESC=CC12CCCC(C)(C)[C@H]1[C@H](C)CC(=O)[C@@H](C)O2
InChIInChI=1S/C16H26O2/c1-6-16-9-7-8-15(4,5)14(16)11(2)10-13(17)12(3)18-16/h6,11-12,14H,1,7-10H2,2-5H3/t11-,12-,14-,16?/m1/s1
InChIKeyHFNZFUAZECYWIT-XMCAMDJDSA-N
MW250.38 g/mol
LogP3.75
Rot. Bonds1

About (2R,5R,5aR)-9a-ethenyl-2,5,6,6-tetramethyl-4,5,5a,7,8,9-hexahydrobenzo[b]oxepin-3-one

(2R,5R,5aR)-9a-ethenyl-2,5,6,6-tetramethyl-4,5,5a,7,8,9-hexahydrobenzo[b]oxepin-3-one (PubChem CID 142081323) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is (2R,5R,5aR)-9a-ethenyl-2,5,6,6-tetramethyl-4,5,5a,7,8,9-hexahydrobenzo[b]oxepin-3-one.

Molecular Properties

Compound Name(2R,5R,5aR)-9a-ethenyl-2,5,6,6-tetramethyl-4,5,5a,7,8,9-hexahydrobenzo[b]oxepin-3-one
PubChem CID142081323
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name(2R,5R,5aR)-9a-ethenyl-2,5,6,6-tetramethyl-4,5,5a,7,8,9-hexahydrobenzo[b]oxepin-3-one
SMILESC=CC12CCCC(C)(C)[C@H]1[C@H](C)CC(=O)[C@@H](C)O2
InChIInChI=1S/C16H26O2/c1-6-16-9-7-8-15(4,5)14(16)11(2)10-13(17)12(3)18-16/h6,11-12,14H,1,7-10H2,2-5H3/t11-,12-,14-,16?/m1/s1
InChIKeyHFNZFUAZECYWIT-XMCAMDJDSA-N
XLogP3.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,5R,5aR)-9a-ethenyl-2,5,6,6-tetramethyl-4,5,5a,7,8,9-hexahydrobenzo[b]oxepin-3-one?
The IUPAC name of (2R,5R,5aR)-9a-ethenyl-2,5,6,6-tetramethyl-4,5,5a,7,8,9-hexahydrobenzo[b]oxepin-3-one (CID 142081323) is (2R,5R,5aR)-9a-ethenyl-2,5,6,6-tetramethyl-4,5,5a,7,8,9-hexahydrobenzo[b]oxepin-3-one.
What is the SMILES notation for (2R,5R,5aR)-9a-ethenyl-2,5,6,6-tetramethyl-4,5,5a,7,8,9-hexahydrobenzo[b]oxepin-3-one?
The canonical SMILES for (2R,5R,5aR)-9a-ethenyl-2,5,6,6-tetramethyl-4,5,5a,7,8,9-hexahydrobenzo[b]oxepin-3-one is C=CC12CCCC(C)(C)[C@H]1[C@H](C)CC(=O)[C@@H](C)O2.
What is the InChIKey of (2R,5R,5aR)-9a-ethenyl-2,5,6,6-tetramethyl-4,5,5a,7,8,9-hexahydrobenzo[b]oxepin-3-one?
The InChIKey is HFNZFUAZECYWIT-XMCAMDJDSA-N. The full InChI is InChI=1S/C16H26O2/c1-6-16-9-7-8-15(4,5)14(16)11(2)10-13(17)12(3)18-16/h6,11-12,14H,1,7-10H2,2-5H3/t11-,12-,14-,16?/m1/s1.
What are the key properties of (2R,5R,5aR)-9a-ethenyl-2,5,6,6-tetramethyl-4,5,5a,7,8,9-hexahydrobenzo[b]oxepin-3-one?
(2R,5R,5aR)-9a-ethenyl-2,5,6,6-tetramethyl-4,5,5a,7,8,9-hexahydrobenzo[b]oxepin-3-one has a molecular weight of 250.38 g/mol, XLogP of 3.75, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R,5aR)-9a-ethenyl-2,5,6,6-tetramethyl-4,5,5a,7,8,9-hexahydrobenzo[b]oxepin-3-one is sourced from PubChem (CID 142081323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).