methyl 2-[(1R,7aS,8S,9S,11bS)-1-acetyloxy-9-(furan-3-carbonyl)-8-hydroxy-5,5,7a,9,11b-pentamethyl-3,7-dioxo-2,5a,6,10,11,11a-hexahydro-1H-naphtho[2,1-c]oxepin-8-yl]acetate

C29H38O10 — CID 22297734

About methyl 2-[(1R,7aS,8S,9S,11bS)-1-acetyloxy-9-(furan-3-carbonyl)-8-hydroxy-5,5,7a,9,11b-pentamethyl-3,7-dioxo-2,5a,6,10,11,11a-hexahydro-1H-naphtho[2,1-c]oxepin-8-yl]acetate

methyl 2-[(1R,7aS,8S,9S,11bS)-1-acetyloxy-9-(furan-3-carbonyl)-8-hydroxy-5,5,7a,9,11b-pentamethyl-3,7-dioxo-2,5a,6,10,11,11a-hexahydro-1H-naphtho[2,1-c]oxepin-8-yl]acetate (PubChem CID 22297734) has the molecular formula C29H38O10 and a molecular weight of 546.61 g/mol. Its IUPAC name is methyl 2-[(1R,7aS,8S,9S,11bS)-1-acetyloxy-9-(furan-3-carbonyl)-8-hydroxy-5,5,7a,9,11b-pentamethyl-3,7-dioxo-2,5a,6,10,11,11a-hexahydro-1H-naphtho[2,1-c]oxepin-8-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(1R,7aS,8S,9S,11bS)-1-acetyloxy-9-(furan-3-carbonyl)-8-hydroxy-5,5,7a,9,11b-pentamethyl-3,7-dioxo-2,5a,6,10,11,11a-hexahydro-1H-naphtho[2,1-c]oxepin-8-yl]acetate
• PubChem CID: 22297734
• Molecular Formula: C29H38O10
• Molecular Weight: 546.61 g/mol
• Exact Mass: 546.25
• IUPAC Name: methyl 2-[(1R,7aS,8S,9S,11bS)-1-acetyloxy-9-(furan-3-carbonyl)-8-hydroxy-5,5,7a,9,11b-pentamethyl-3,7-dioxo-2,5a,6,10,11,11a-hexahydro-1H-naphtho[2,1-c]oxepin-8-yl]acetate
• SMILES: COC(=O)C[C@@]1(O)[C@@]2(C)C(=O)CC3C(C)(C)OC(=O)C[C@@H](OC(C)=O)[C@@]3(C)C2CC[C@]1(C)C(=O)c1ccoc1
• InChI: InChI=1S/C29H38O10/c1-16(30)38-21-13-22(32)39-25(2,3)19-12-20(31)28(6)18(27(19,21)5)8-10-26(4,24(34)17-9-11-37-15-17)29(28,35)14-23(33)36-7/h9,11,15,18-19,21,35H,8,10,12-14H2,1-7H3/t18?,19?,21-,26-,27+,28-,29+/m1/s1
• InChIKey: OXGWTRSVBLAIAN-ZHCWXTJOSA-N
• XLogP: 3.43
• TPSA: 146.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.61
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,7aS,8S,9S,11bS)-1-acetyloxy-9-(furan-3-carbonyl)-8-hydroxy-5,5,7a,9,11b-pentamethyl-3,7-dioxo-2,5a,6,10,11,11a-hexahydro-1H-naphtho[2,1-c]oxepin-8-yl]acetate?

The IUPAC name of methyl 2-[(1R,7aS,8S,9S,11bS)-1-acetyloxy-9-(furan-3-carbonyl)-8-hydroxy-5,5,7a,9,11b-pentamethyl-3,7-dioxo-2,5a,6,10,11,11a-hexahydro-1H-naphtho[2,1-c]oxepin-8-yl]acetate (CID 22297734) is methyl 2-[(1R,7aS,8S,9S,11bS)-1-acetyloxy-9-(furan-3-carbonyl)-8-hydroxy-5,5,7a,9,11b-pentamethyl-3,7-dioxo-2,5a,6,10,11,11a-hexahydro-1H-naphtho[2,1-c]oxepin-8-yl]acetate.

What is the SMILES notation for methyl 2-[(1R,7aS,8S,9S,11bS)-1-acetyloxy-9-(furan-3-carbonyl)-8-hydroxy-5,5,7a,9,11b-pentamethyl-3,7-dioxo-2,5a,6,10,11,11a-hexahydro-1H-naphtho[2,1-c]oxepin-8-yl]acetate?

The canonical SMILES for methyl 2-[(1R,7aS,8S,9S,11bS)-1-acetyloxy-9-(furan-3-carbonyl)-8-hydroxy-5,5,7a,9,11b-pentamethyl-3,7-dioxo-2,5a,6,10,11,11a-hexahydro-1H-naphtho[2,1-c]oxepin-8-yl]acetate is COC(=O)C[C@@]1(O)[C@@]2(C)C(=O)CC3C(C)(C)OC(=O)C[C@@H](OC(C)=O)[C@@]3(C)C2CC[C@]1(C)C(=O)c1ccoc1.

What is the InChIKey of methyl 2-[(1R,7aS,8S,9S,11bS)-1-acetyloxy-9-(furan-3-carbonyl)-8-hydroxy-5,5,7a,9,11b-pentamethyl-3,7-dioxo-2,5a,6,10,11,11a-hexahydro-1H-naphtho[2,1-c]oxepin-8-yl]acetate?

The InChIKey is OXGWTRSVBLAIAN-ZHCWXTJOSA-N. The full InChI is InChI=1S/C29H38O10/c1-16(30)38-21-13-22(32)39-25(2,3)19-12-20(31)28(6)18(27(19,21)5)8-10-26(4,24(34)17-9-11-37-15-17)29(28,35)14-23(33)36-7/h9,11,15,18-19,21,35H,8,10,12-14H2,1-7H3/t18?,19?,21-,26-,27+,28-,29+/m1/s1.

What are the key properties of methyl 2-[(1R,7aS,8S,9S,11bS)-1-acetyloxy-9-(furan-3-carbonyl)-8-hydroxy-5,5,7a,9,11b-pentamethyl-3,7-dioxo-2,5a,6,10,11,11a-hexahydro-1H-naphtho[2,1-c]oxepin-8-yl]acetate?

methyl 2-[(1R,7aS,8S,9S,11bS)-1-acetyloxy-9-(furan-3-carbonyl)-8-hydroxy-5,5,7a,9,11b-pentamethyl-3,7-dioxo-2,5a,6,10,11,11a-hexahydro-1H-naphtho[2,1-c]oxepin-8-yl]acetate has a molecular weight of 546.61 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(1R,7aS,8S,9S,11bS)-1-acetyloxy-9-(furan-3-carbonyl)-8-hydroxy-5,5,7a,9,11b-pentamethyl-3,7-dioxo-2,5a,6,10,11,11a-hexahydro-1H-naphtho[2,1-c]oxepin-8-yl]acetate is sourced from PubChem (CID 22297734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).