6-[2-(2,5,5,8a-tetramethyl-6-oxo-7,8-dihydro-3H-naphthalen-1-yl)ethyl]-2,2,5a,7-tetramethyl-5,6,7,8,9,9a-hexahydro-4H-benzo[b]oxepin-3-one

C30H46O3 — CID 163137396

IUPAC6-[2-(2,5,5,8a-tetramethyl-6-oxo-7,8-dihydro-3H-naphthalen-1-yl)ethyl]-2,2,5a,7-tetramethyl-5,6,7,8,9,9a-hexahydro-4H-benzo[b]oxepin-3-one
SMILESCC1=C(CCC2C(C)CCC3OC(C)(C)C(=O)CCC32C)C2(C)CCC(=O)C(C)(C)C2=CC1
InChIInChI=1S/C30H46O3/c1-19-9-13-23-27(3,4)24(31)15-17-29(23,7)21(19)11-12-22-20(2)10-14-26-30(22,8)18-16-25(32)28(5,6)33-26/h13,20,22,26H,9-12,14-18H2,1-8H3
InChIKeyIMFOFOZCNDFYDV-UHFFFAOYSA-N
MW454.70 g/mol
LogP7.39
Rot. Bonds3

About 6-[2-(2,5,5,8a-tetramethyl-6-oxo-7,8-dihydro-3H-naphthalen-1-yl)ethyl]-2,2,5a,7-tetramethyl-5,6,7,8,9,9a-hexahydro-4H-benzo[b]oxepin-3-one

6-[2-(2,5,5,8a-tetramethyl-6-oxo-7,8-dihydro-3H-naphthalen-1-yl)ethyl]-2,2,5a,7-tetramethyl-5,6,7,8,9,9a-hexahydro-4H-benzo[b]oxepin-3-one (PubChem CID 163137396) has the molecular formula C30H46O3 and a molecular weight of 454.70 g/mol. Its IUPAC name is 6-[2-(2,5,5,8a-tetramethyl-6-oxo-7,8-dihydro-3H-naphthalen-1-yl)ethyl]-2,2,5a,7-tetramethyl-5,6,7,8,9,9a-hexahydro-4H-benzo[b]oxepin-3-one.

Molecular Properties

Compound Name6-[2-(2,5,5,8a-tetramethyl-6-oxo-7,8-dihydro-3H-naphthalen-1-yl)ethyl]-2,2,5a,7-tetramethyl-5,6,7,8,9,9a-hexahydro-4H-benzo[b]oxepin-3-one
PubChem CID163137396
Molecular FormulaC30H46O3
Molecular Weight454.70 g/mol
Exact Mass454.34
IUPAC Name6-[2-(2,5,5,8a-tetramethyl-6-oxo-7,8-dihydro-3H-naphthalen-1-yl)ethyl]-2,2,5a,7-tetramethyl-5,6,7,8,9,9a-hexahydro-4H-benzo[b]oxepin-3-one
SMILESCC1=C(CCC2C(C)CCC3OC(C)(C)C(=O)CCC32C)C2(C)CCC(=O)C(C)(C)C2=CC1
InChIInChI=1S/C30H46O3/c1-19-9-13-23-27(3,4)24(31)15-17-29(23,7)21(19)11-12-22-20(2)10-14-26-30(22,8)18-16-25(32)28(5,6)33-26/h13,20,22,26H,9-12,14-18H2,1-8H3
InChIKeyIMFOFOZCNDFYDV-UHFFFAOYSA-N
XLogP7.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.70
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-[2-(2,5,5,8a-tetramethyl-6-oxo-7,8-dihydro-3H-naphthalen-1-yl)ethyl]-2,2,5a,7-tetramethyl-5,6,7,8,9,9a-hexahydro-4H-benzo[b]oxepin-3-one with MolForge

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Related Compounds

(5aS,6S,7S,9aS)-6-[(2E)-2-[(2R,4aS,5S,8aR)-5-hydroxy-2,5,8,8-tetramethyl-3,4,4a,6,7,8a-hexahydro-2H-naphthalen-1-ylidene]ethyl]-7-hydroxy-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydrobenzo[b]oxepin-3-one
CID 44234695
Sodwanone H
CID 177254
Sodwanone A
CID 21773185
Sodwanone B
CID 21773186
(5aS,6S,7R,9aS)-6-[(2E)-2-[(2R,4aS,5S,8aR)-5-hydroxy-2,5,8,8-tetramethyl-3,4,4a,6,7,8a-hexahydro-2H-naphthalen-1-ylidene]ethyl]-7-hydroxy-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydrobenzo[b]oxepin-3-one
CID 76321360
(4aS)-5-[2-[(5aR,6R,7R,9aR)-7-hydroxy-2,2,5a,7-tetramethyl-3-oxo-4,5,6,8,9,9a-hexahydrobenzo[b]oxepin-6-yl]ethyl]-8-hydroxy-1,1,4a,6-tetramethyl-3,4-dihydronaphthalene-2,7-dione
CID 23427502
1-Benzoxepin-3(2H)-one, 6-[2-(4a,5,6,7,8,8a-hexahydro-2,5,5,8a-tetramethyl-6-oxo-1-naphthalenyl)ethyl]octahydro-2,2,5a,7-tetramethyl-
CID 73197057
(4aS)-5-[2-[(5aR,6S,7S,9aR)-2,2,5a,7-tetramethyl-3-oxo-5,6,7,8,9,9a-hexahydro-4H-benzo[b]oxepin-6-yl]ethyl]-8-hydroxy-1,1,4a,6-tetramethyl-3,4-dihydronaphthalene-2,7-dione
CID 101675763
(5aS,6R,7R,9aS)-6-[2-[(4aR,6S,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydronaphthalen-1-yl]ethyl]-2,2,5a,7-tetramethyl-5,6,7,8,9,9a-hexahydro-4H-benzo[b]oxepin-3-one
CID 15513432
3,6,9-Trimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 164671241
(4aS,8aR)-4-[2-[(5aS,6R,7R,9aS)-2,2,5a,7-tetramethyl-3-oxo-5,6,7,8,9,9a-hexahydro-4H-benzo[b]oxepin-6-yl]ethyl]-3,4a,8,8-tetramethyl-1,5,6,8a-tetrahydronaphthalene-2,7-dione
CID 15513433
Xylariterpenoid L
CID 170988893

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2,5,5,8a-tetramethyl-6-oxo-7,8-dihydro-3H-naphthalen-1-yl)ethyl]-2,2,5a,7-tetramethyl-5,6,7,8,9,9a-hexahydro-4H-benzo[b]oxepin-3-one?
The IUPAC name of 6-[2-(2,5,5,8a-tetramethyl-6-oxo-7,8-dihydro-3H-naphthalen-1-yl)ethyl]-2,2,5a,7-tetramethyl-5,6,7,8,9,9a-hexahydro-4H-benzo[b]oxepin-3-one (CID 163137396) is 6-[2-(2,5,5,8a-tetramethyl-6-oxo-7,8-dihydro-3H-naphthalen-1-yl)ethyl]-2,2,5a,7-tetramethyl-5,6,7,8,9,9a-hexahydro-4H-benzo[b]oxepin-3-one.
What is the SMILES notation for 6-[2-(2,5,5,8a-tetramethyl-6-oxo-7,8-dihydro-3H-naphthalen-1-yl)ethyl]-2,2,5a,7-tetramethyl-5,6,7,8,9,9a-hexahydro-4H-benzo[b]oxepin-3-one?
The canonical SMILES for 6-[2-(2,5,5,8a-tetramethyl-6-oxo-7,8-dihydro-3H-naphthalen-1-yl)ethyl]-2,2,5a,7-tetramethyl-5,6,7,8,9,9a-hexahydro-4H-benzo[b]oxepin-3-one is CC1=C(CCC2C(C)CCC3OC(C)(C)C(=O)CCC32C)C2(C)CCC(=O)C(C)(C)C2=CC1.
What is the InChIKey of 6-[2-(2,5,5,8a-tetramethyl-6-oxo-7,8-dihydro-3H-naphthalen-1-yl)ethyl]-2,2,5a,7-tetramethyl-5,6,7,8,9,9a-hexahydro-4H-benzo[b]oxepin-3-one?
The InChIKey is IMFOFOZCNDFYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46O3/c1-19-9-13-23-27(3,4)24(31)15-17-29(23,7)21(19)11-12-22-20(2)10-14-26-30(22,8)18-16-25(32)28(5,6)33-26/h13,20,22,26H,9-12,14-18H2,1-8H3.
What are the key properties of 6-[2-(2,5,5,8a-tetramethyl-6-oxo-7,8-dihydro-3H-naphthalen-1-yl)ethyl]-2,2,5a,7-tetramethyl-5,6,7,8,9,9a-hexahydro-4H-benzo[b]oxepin-3-one?
6-[2-(2,5,5,8a-tetramethyl-6-oxo-7,8-dihydro-3H-naphthalen-1-yl)ethyl]-2,2,5a,7-tetramethyl-5,6,7,8,9,9a-hexahydro-4H-benzo[b]oxepin-3-one has a molecular weight of 454.70 g/mol, XLogP of 7.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2,5,5,8a-tetramethyl-6-oxo-7,8-dihydro-3H-naphthalen-1-yl)ethyl]-2,2,5a,7-tetramethyl-5,6,7,8,9,9a-hexahydro-4H-benzo[b]oxepin-3-one is sourced from PubChem (CID 163137396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).