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

C30H46O3 — CID 73197057

IUPAC6-[2-(2,5,5,8a-tetramethyl-6-oxo-7,8-dihydro-4aH-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)C2C=C1
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/h9,13,20,22-23,26H,10-12,14-18H2,1-8H3
InChIKeyRXUGMNVIJAZLLP-UHFFFAOYSA-N
MW454.70 g/mol
LogP7.24
Rot. Bonds3

About 6-[2-(2,5,5,8a-tetramethyl-6-oxo-7,8-dihydro-4aH-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-4aH-naphthalen-1-yl)ethyl]-2,2,5a,7-tetramethyl-5,6,7,8,9,9a-hexahydro-4H-benzo[b]oxepin-3-one (PubChem CID 73197057) 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-4aH-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-4aH-naphthalen-1-yl)ethyl]-2,2,5a,7-tetramethyl-5,6,7,8,9,9a-hexahydro-4H-benzo[b]oxepin-3-one
PubChem CID73197057
Molecular FormulaC30H46O3
Molecular Weight454.70 g/mol
Exact Mass454.34
IUPAC Name6-[2-(2,5,5,8a-tetramethyl-6-oxo-7,8-dihydro-4aH-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)C2C=C1
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/h9,13,20,22-23,26H,10-12,14-18H2,1-8H3
InChIKeyRXUGMNVIJAZLLP-UHFFFAOYSA-N
XLogP7.24
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 ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6-[2-(2,5,5,8a-tetramethyl-6-oxo-7,8-dihydro-4aH-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

Sodwanone H
CID 177254
(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
(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
(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
(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
[(3S,4aS,4bS,10aS)-1,1,4a-trimethyl-2-oxo-7-propan-2-yl-4,4b,5,6,10,10a-hexahydro-3H-phenanthren-3-yl] acetate
CID 162395494
16-(Acetyloxy)-2,15-dioxopimar-7-en-3-yl acetate
CID 628815
(5aS,6R,7R,9aS)-6-[2-[(4aR,8aS)-2,5,5,8a-tetramethyl-6-oxo-7,8-dihydro-4aH-naphthalen-1-yl]ethyl]-2,2,5a,7-tetramethyl-5,6,7,8,9,9a-hexahydro-4H-benzo[b]oxepin-3-one
CID 15513436
CID 163108304
CID 163108304
CID 163108813
CID 163108813
(5aR,6R,9aR)-6-[2-[(8aR)-2,5,5,8a-tetramethyl-6-oxo-7,8-dihydro-4aH-naphthalen-1-yl]ethyl]-2,2,5a-trimethyl-5,6,7,8,9,9a-hexahydro-4H-benzo[b]oxepin-3-one
CID 163114361
3-(Cyclohexen-1-yl)-2-methoxy-4a,5-dimethyl-2,3,4,5,6,8a-hexahydronaphthalen-1-one
CID 58587091

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2,5,5,8a-tetramethyl-6-oxo-7,8-dihydro-4aH-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-4aH-naphthalen-1-yl)ethyl]-2,2,5a,7-tetramethyl-5,6,7,8,9,9a-hexahydro-4H-benzo[b]oxepin-3-one (CID 73197057) is 6-[2-(2,5,5,8a-tetramethyl-6-oxo-7,8-dihydro-4aH-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-4aH-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-4aH-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)C2C=C1.
What is the InChIKey of 6-[2-(2,5,5,8a-tetramethyl-6-oxo-7,8-dihydro-4aH-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 RXUGMNVIJAZLLP-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/h9,13,20,22-23,26H,10-12,14-18H2,1-8H3.
What are the key properties of 6-[2-(2,5,5,8a-tetramethyl-6-oxo-7,8-dihydro-4aH-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-4aH-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 7.24, 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-4aH-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 73197057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).