[(3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-ethyl-2-methoxy-5-methyloxan-4-yl] acetate;[(3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate;methane

C65H84Cl2O15 — CID 161021744

About [(3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-ethyl-2-methoxy-5-methyloxan-4-yl] acetate;[(3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate;methane

[(3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-ethyl-2-methoxy-5-methyloxan-4-yl] acetate;[(3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate;methane (PubChem CID 161021744) has the molecular formula C65H84Cl2O15 and a molecular weight of 1176.28 g/mol. Its IUPAC name is [(3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-ethyl-2-methoxy-5-methyloxan-4-yl] acetate;[(3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate;methane.

Molecular Properties

• Compound Name: [(3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-ethyl-2-methoxy-5-methyloxan-4-yl] acetate;[(3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate;methane
• PubChem CID: 161021744
• Molecular Formula: C65H84Cl2O15
• Molecular Weight: 1176.28 g/mol
• Exact Mass: 1174.52
• IUPAC Name: [(3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-ethyl-2-methoxy-5-methyloxan-4-yl] acetate;[(3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate;methane
• SMILES: C.C.CC[C@H]1OC(OC)(c2ccc(Cl)c(Cc3ccc(OC4CC5(COC5)C4)cc3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C.CC[C@H]1OC(c2ccc(Cl)c(Cc3ccc(OC4CC5(COC5)C4)cc3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C
• InChI: InChI=1S/C32H39ClO8.C31H37ClO7.2CH4/c1-6-28-19(2)29(38-20(3)34)30(39-21(4)35)32(36-5,41-28)24-9-12-27(33)23(14-24)13-22-7-10-25(11-8-22)40-26-15-31(16-26)17-37-18-31;1-5-27-18(2)28(36-19(3)33)30(37-20(4)34)29(39-27)22-8-11-26(32)23(13-22)12-21-6-9-24(10-7-21)38-25-14-31(15-25)16-35-17-31;;/h7-12,14,19,26,28-30H,6,13,15-18H2,1-5H3;6-11,13,18,25,27-30H,5,12,14-17H2,1-4H3;2*1H4/t19-,28-,29+,30-,32?;18-,27-,28+,29?,30-;;/m11../s1
• InChIKey: TYLUYGMFZCWJPO-GAYHRLDASA-N
• XLogP: 12.71
• TPSA: 169.81 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1176.28
LogP ≤ 5	12.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-ethyl-2-methoxy-5-methyloxan-4-yl] acetate;[(3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate;methane?

The IUPAC name of [(3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-ethyl-2-methoxy-5-methyloxan-4-yl] acetate;[(3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate;methane (CID 161021744) is [(3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-ethyl-2-methoxy-5-methyloxan-4-yl] acetate;[(3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate;methane.

What is the SMILES notation for [(3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-ethyl-2-methoxy-5-methyloxan-4-yl] acetate;[(3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate;methane?

The canonical SMILES for [(3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-ethyl-2-methoxy-5-methyloxan-4-yl] acetate;[(3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate;methane is C.C.CC[C@H]1OC(OC)(c2ccc(Cl)c(Cc3ccc(OC4CC5(COC5)C4)cc3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C.CC[C@H]1OC(c2ccc(Cl)c(Cc3ccc(OC4CC5(COC5)C4)cc3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C.

What is the InChIKey of [(3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-ethyl-2-methoxy-5-methyloxan-4-yl] acetate;[(3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate;methane?

The InChIKey is TYLUYGMFZCWJPO-GAYHRLDASA-N. The full InChI is InChI=1S/C32H39ClO8.C31H37ClO7.2CH4/c1-6-28-19(2)29(38-20(3)34)30(39-21(4)35)32(36-5,41-28)24-9-12-27(33)23(14-24)13-22-7-10-25(11-8-22)40-26-15-31(16-26)17-37-18-31;1-5-27-18(2)28(36-19(3)33)30(37-20(4)34)29(39-27)22-8-11-26(32)23(13-22)12-21-6-9-24(10-7-21)38-25-14-31(15-25)16-35-17-31;;/h7-12,14,19,26,28-30H,6,13,15-18H2,1-5H3;6-11,13,18,25,27-30H,5,12,14-17H2,1-4H3;2*1H4/t19-,28-,29+,30-,32?;18-,27-,28+,29?,30-;;/m11../s1.

What are the key properties of [(3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-ethyl-2-methoxy-5-methyloxan-4-yl] acetate;[(3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate;methane?

[(3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-ethyl-2-methoxy-5-methyloxan-4-yl] acetate;[(3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate;methane has a molecular weight of 1176.28 g/mol, XLogP of 12.71, 17 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-ethyl-2-methoxy-5-methyloxan-4-yl] acetate;[(3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate;methane is sourced from PubChem (CID 161021744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).