(4aR)-5-[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]-1,1,4a,6-tetramethyl-3,4-dihydronaphthalene-2,7-dione

C30H44O4 — CID 163108304

IUPAC(4aR)-5-[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]-1,1,4a,6-tetramethyl-3,4-dihydronaphthalene-2,7-dione
SMILESCC1=C(CC[C@@H]2[C@H](C)CC[C@@H]3OC(C)(C)C(=O)CC[C@]32C)[C@@]2(C)CCC(=O)C(C)(C)C2=CC1=O
InChIInChI=1S/C30H44O4/c1-18-9-12-26-30(8,16-14-25(33)28(5,6)34-26)20(18)10-11-21-19(2)22(31)17-23-27(3,4)24(32)13-15-29(21,23)7/h17-18,20,26H,9-16H2,1-8H3/t18-,20-,26+,29-,30+/m1/s1
InChIKeyDNYDOAOZMMWVBY-GPUSTTEHSA-N
MW468.68 g/mol
LogP6.57
Rot. Bonds3

About (4aR)-5-[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]-1,1,4a,6-tetramethyl-3,4-dihydronaphthalene-2,7-dione

(4aR)-5-[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]-1,1,4a,6-tetramethyl-3,4-dihydronaphthalene-2,7-dione (PubChem CID 163108304) has the molecular formula C30H44O4 and a molecular weight of 468.68 g/mol. Its IUPAC name is (4aR)-5-[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]-1,1,4a,6-tetramethyl-3,4-dihydronaphthalene-2,7-dione.

Molecular Properties

Compound Name(4aR)-5-[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]-1,1,4a,6-tetramethyl-3,4-dihydronaphthalene-2,7-dione
PubChem CID163108304
Molecular FormulaC30H44O4
Molecular Weight468.68 g/mol
Exact Mass468.32
IUPAC Name(4aR)-5-[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]-1,1,4a,6-tetramethyl-3,4-dihydronaphthalene-2,7-dione
SMILESCC1=C(CC[C@@H]2[C@H](C)CC[C@@H]3OC(C)(C)C(=O)CC[C@]32C)[C@@]2(C)CCC(=O)C(C)(C)C2=CC1=O
InChIInChI=1S/C30H44O4/c1-18-9-12-26-30(8,16-14-25(33)28(5,6)34-26)20(18)10-11-21-19(2)22(31)17-23-27(3,4)24(32)13-15-29(21,23)7/h17-18,20,26H,9-16H2,1-8H3/t18-,20-,26+,29-,30+/m1/s1
InChIKeyDNYDOAOZMMWVBY-GPUSTTEHSA-N
XLogP6.57
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.68
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aR)-5-[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]-1,1,4a,6-tetramethyl-3,4-dihydronaphthalene-2,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR)-5-[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]-1,1,4a,6-tetramethyl-3,4-dihydronaphthalene-2,7-dione?
The IUPAC name of (4aR)-5-[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]-1,1,4a,6-tetramethyl-3,4-dihydronaphthalene-2,7-dione (CID 163108304) is (4aR)-5-[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]-1,1,4a,6-tetramethyl-3,4-dihydronaphthalene-2,7-dione.
What is the SMILES notation for (4aR)-5-[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]-1,1,4a,6-tetramethyl-3,4-dihydronaphthalene-2,7-dione?
The canonical SMILES for (4aR)-5-[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]-1,1,4a,6-tetramethyl-3,4-dihydronaphthalene-2,7-dione is CC1=C(CC[C@@H]2[C@H](C)CC[C@@H]3OC(C)(C)C(=O)CC[C@]32C)[C@@]2(C)CCC(=O)C(C)(C)C2=CC1=O.
What is the InChIKey of (4aR)-5-[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]-1,1,4a,6-tetramethyl-3,4-dihydronaphthalene-2,7-dione?
The InChIKey is DNYDOAOZMMWVBY-GPUSTTEHSA-N. The full InChI is InChI=1S/C30H44O4/c1-18-9-12-26-30(8,16-14-25(33)28(5,6)34-26)20(18)10-11-21-19(2)22(31)17-23-27(3,4)24(32)13-15-29(21,23)7/h17-18,20,26H,9-16H2,1-8H3/t18-,20-,26+,29-,30+/m1/s1.
What are the key properties of (4aR)-5-[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]-1,1,4a,6-tetramethyl-3,4-dihydronaphthalene-2,7-dione?
(4aR)-5-[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]-1,1,4a,6-tetramethyl-3,4-dihydronaphthalene-2,7-dione has a molecular weight of 468.68 g/mol, XLogP of 6.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-5-[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]-1,1,4a,6-tetramethyl-3,4-dihydronaphthalene-2,7-dione is sourced from PubChem (CID 163108304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).