(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

C29H44O3 — CID 163114361

IUPAC(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
SMILESCC1=C(CC[C@H]2CCC[C@H]3OC(C)(C)C(=O)CC[C@]23C)[C@]2(C)CCC(=O)C(C)(C)C2C=C1
InChIInChI=1S/C29H44O3/c1-19-11-14-22-26(2,3)23(30)15-18-29(22,7)21(19)13-12-20-9-8-10-25-28(20,6)17-16-24(31)27(4,5)32-25/h11,14,20,22,25H,8-10,12-13,15-18H2,1-7H3/t20-,22?,25-,28-,29+/m1/s1
InChIKeyVGGHMZZKJUVQLK-CBUVAMSNSA-N
MW440.67 g/mol
LogP7.00
Rot. Bonds3

About (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

(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 (PubChem CID 163114361) has the molecular formula C29H44O3 and a molecular weight of 440.67 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163114361
Molecular FormulaC29H44O3
Molecular Weight440.67 g/mol
Exact Mass440.33
IUPAC Name(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
SMILESCC1=C(CC[C@H]2CCC[C@H]3OC(C)(C)C(=O)CC[C@]23C)[C@]2(C)CCC(=O)C(C)(C)C2C=C1
InChIInChI=1S/C29H44O3/c1-19-11-14-22-26(2,3)23(30)15-18-29(22,7)21(19)13-12-20-9-8-10-25-28(20,6)17-16-24(31)27(4,5)32-25/h11,14,20,22,25H,8-10,12-13,15-18H2,1-7H3/t20-,22?,25-,28-,29+/m1/s1
InChIKeyVGGHMZZKJUVQLK-CBUVAMSNSA-N
XLogP7.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.67
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=C(CC[C@H]2CCC[C@H]3OC(C)(C)C(=O)CC[C@]23C)[C@]2(C)CCC(=O)C(C)(C)C2C=C1.
What is the InChIKey of (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?
The InChIKey is VGGHMZZKJUVQLK-CBUVAMSNSA-N. The full InChI is InChI=1S/C29H44O3/c1-19-11-14-22-26(2,3)23(30)15-18-29(22,7)21(19)13-12-20-9-8-10-25-28(20,6)17-16-24(31)27(4,5)32-25/h11,14,20,22,25H,8-10,12-13,15-18H2,1-7H3/t20-,22?,25-,28-,29+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 440.67 g/mol, XLogP of 7.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163114361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).