(4aR)-5-[2-[(5aS,6S,7S,9aS)-7-hydroxy-2,2,5a-trimethyl-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

C29H42O6 — CID 10051114

About (4aR)-5-[2-[(5aS,6S,7S,9aS)-7-hydroxy-2,2,5a-trimethyl-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

(4aR)-5-[2-[(5aS,6S,7S,9aS)-7-hydroxy-2,2,5a-trimethyl-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 (PubChem CID 10051114) has the molecular formula C29H42O6 and a molecular weight of 486.65 g/mol. Its IUPAC name is (4aR)-5-[2-[(5aS,6S,7S,9aS)-7-hydroxy-2,2,5a-trimethyl-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.

Molecular Properties

• Compound Name: (4aR)-5-[2-[(5aS,6S,7S,9aS)-7-hydroxy-2,2,5a-trimethyl-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
• PubChem CID: 10051114
• Molecular Formula: C29H42O6
• Molecular Weight: 486.65 g/mol
• Exact Mass: 486.30
• IUPAC Name: (4aR)-5-[2-[(5aS,6S,7S,9aS)-7-hydroxy-2,2,5a-trimethyl-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
• SMILES: CC1=C(CC[C@@H]2[C@@H](O)CC[C@@H]3OC(C)(C)C(=O)CC[C@]32C)[C@@]2(C)CCC(=O)C(C)(C)C2=C(O)C1=O
• InChI: InChI=1S/C29H42O6/c1-16-17(29(7)15-12-20(31)26(2,3)25(29)24(34)23(16)33)8-9-18-19(30)10-11-22-28(18,6)14-13-21(32)27(4,5)35-22/h18-19,22,30,34H,8-15H2,1-7H3/t18-,19+,22+,28+,29-/m1/s1
• InChIKey: OWSFWAIRFOVGCB-AVAHNBMVSA-N
• XLogP: 5.18
• TPSA: 100.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.65
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4aR)-5-[2-[(5aS,6S,7S,9aS)-7-hydroxy-2,2,5a-trimethyl-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?

The IUPAC name of (4aR)-5-[2-[(5aS,6S,7S,9aS)-7-hydroxy-2,2,5a-trimethyl-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 10051114) is (4aR)-5-[2-[(5aS,6S,7S,9aS)-7-hydroxy-2,2,5a-trimethyl-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.

What is the SMILES notation for (4aR)-5-[2-[(5aS,6S,7S,9aS)-7-hydroxy-2,2,5a-trimethyl-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?

The canonical SMILES for (4aR)-5-[2-[(5aS,6S,7S,9aS)-7-hydroxy-2,2,5a-trimethyl-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 is CC1=C(CC[C@@H]2[C@@H](O)CC[C@@H]3OC(C)(C)C(=O)CC[C@]32C)[C@@]2(C)CCC(=O)C(C)(C)C2=C(O)C1=O.

What is the InChIKey of (4aR)-5-[2-[(5aS,6S,7S,9aS)-7-hydroxy-2,2,5a-trimethyl-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?

The InChIKey is OWSFWAIRFOVGCB-AVAHNBMVSA-N. The full InChI is InChI=1S/C29H42O6/c1-16-17(29(7)15-12-20(31)26(2,3)25(29)24(34)23(16)33)8-9-18-19(30)10-11-22-28(18,6)14-13-21(32)27(4,5)35-22/h18-19,22,30,34H,8-15H2,1-7H3/t18-,19+,22+,28+,29-/m1/s1.

What are the key properties of (4aR)-5-[2-[(5aS,6S,7S,9aS)-7-hydroxy-2,2,5a-trimethyl-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?

(4aR)-5-[2-[(5aS,6S,7S,9aS)-7-hydroxy-2,2,5a-trimethyl-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 has a molecular weight of 486.65 g/mol, XLogP of 5.18, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR)-5-[2-[(5aS,6S,7S,9aS)-7-hydroxy-2,2,5a-trimethyl-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 is sourced from PubChem (CID 10051114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).