(2R)-3-[(2S,8S)-2-[(E)-4-[(2S,2'R,4aS,6R,8aR)-4-hydroxy-2-[1-hydroxy-3-[(2S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-11-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-methylpropane-1,2-diol

C44H70O12 — CID 42628598

About (2R)-3-[(2S,8S)-2-[(E)-4-[(2S,2'R,4aS,6R,8aR)-4-hydroxy-2-[1-hydroxy-3-[(2S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-11-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-methylpropane-1,2-diol

(2R)-3-[(2S,8S)-2-[(E)-4-[(2S,2'R,4aS,6R,8aR)-4-hydroxy-2-[1-hydroxy-3-[(2S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-11-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-methylpropane-1,2-diol (PubChem CID 42628598) has the molecular formula C44H70O12 and a molecular weight of 791.03 g/mol. Its IUPAC name is (2R)-3-[(2S,8S)-2-[(E)-4-[(2S,2'R,4aS,6R,8aR)-4-hydroxy-2-[1-hydroxy-3-[(2S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-11-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-methylpropane-1,2-diol.

Molecular Properties

• Compound Name: (2R)-3-[(2S,8S)-2-[(E)-4-[(2S,2'R,4aS,6R,8aR)-4-hydroxy-2-[1-hydroxy-3-[(2S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-11-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-methylpropane-1,2-diol
• PubChem CID: 42628598
• Molecular Formula: C44H70O12
• Molecular Weight: 791.03 g/mol
• Exact Mass: 790.49
• IUPAC Name: (2R)-3-[(2S,8S)-2-[(E)-4-[(2S,2'R,4aS,6R,8aR)-4-hydroxy-2-[1-hydroxy-3-[(2S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-11-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-methylpropane-1,2-diol
• SMILES: C=C1C(O)[C@@H]2O[C@]3(CC[C@H](/C=C/C(C)[C@@H]4CC(C)=CC5(O[C@H](C[C@@](C)(O)CO)CCC5O)O4)O3)CC[C@H]2O[C@@H]1C(O)CC(C)[C@H]1OC2(CCCCO2)CCC1C
• InChI: InChI=1S/C44H70O12/c1-26-21-35(54-44(23-26)36(47)12-11-32(53-44)24-41(6,49)25-45)27(2)9-10-31-14-18-43(52-31)19-15-34-40(56-43)37(48)30(5)39(51-34)33(46)22-29(4)38-28(3)13-17-42(55-38)16-7-8-20-50-42/h9-10,23,27-29,31-40,45-49H,5,7-8,11-22,24-25H2,1-4,6H3/b10-9+/t27?,28?,29?,31-,32-,33?,34+,35-,36?,37?,38-,39-,40+,41+,42?,43+,44?/m0/s1
• InChIKey: ZZNQQYSOWRXXJH-USMNZLHKSA-N
• XLogP: 5.12
• TPSA: 165.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	791.03
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(2S,8S)-2-[(E)-4-[(2S,2'R,4aS,6R,8aR)-4-hydroxy-2-[1-hydroxy-3-[(2S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-11-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-methylpropane-1,2-diol?

The IUPAC name of (2R)-3-[(2S,8S)-2-[(E)-4-[(2S,2'R,4aS,6R,8aR)-4-hydroxy-2-[1-hydroxy-3-[(2S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-11-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-methylpropane-1,2-diol (CID 42628598) is (2R)-3-[(2S,8S)-2-[(E)-4-[(2S,2'R,4aS,6R,8aR)-4-hydroxy-2-[1-hydroxy-3-[(2S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-11-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-methylpropane-1,2-diol.

What is the SMILES notation for (2R)-3-[(2S,8S)-2-[(E)-4-[(2S,2'R,4aS,6R,8aR)-4-hydroxy-2-[1-hydroxy-3-[(2S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-11-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-methylpropane-1,2-diol?

The canonical SMILES for (2R)-3-[(2S,8S)-2-[(E)-4-[(2S,2'R,4aS,6R,8aR)-4-hydroxy-2-[1-hydroxy-3-[(2S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-11-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-methylpropane-1,2-diol is C=C1C(O)[C@@H]2O[C@]3(CC[C@H](/C=C/C(C)[C@@H]4CC(C)=CC5(O[C@H](C[C@@](C)(O)CO)CCC5O)O4)O3)CC[C@H]2O[C@@H]1C(O)CC(C)[C@H]1OC2(CCCCO2)CCC1C.

What is the InChIKey of (2R)-3-[(2S,8S)-2-[(E)-4-[(2S,2'R,4aS,6R,8aR)-4-hydroxy-2-[1-hydroxy-3-[(2S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-11-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-methylpropane-1,2-diol?

The InChIKey is ZZNQQYSOWRXXJH-USMNZLHKSA-N. The full InChI is InChI=1S/C44H70O12/c1-26-21-35(54-44(23-26)36(47)12-11-32(53-44)24-41(6,49)25-45)27(2)9-10-31-14-18-43(52-31)19-15-34-40(56-43)37(48)30(5)39(51-34)33(46)22-29(4)38-28(3)13-17-42(55-38)16-7-8-20-50-42/h9-10,23,27-29,31-40,45-49H,5,7-8,11-22,24-25H2,1-4,6H3/b10-9+/t27?,28?,29?,31-,32-,33?,34+,35-,36?,37?,38-,39-,40+,41+,42?,43+,44?/m0/s1.

What are the key properties of (2R)-3-[(2S,8S)-2-[(E)-4-[(2S,2'R,4aS,6R,8aR)-4-hydroxy-2-[1-hydroxy-3-[(2S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-11-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-methylpropane-1,2-diol?

(2R)-3-[(2S,8S)-2-[(E)-4-[(2S,2'R,4aS,6R,8aR)-4-hydroxy-2-[1-hydroxy-3-[(2S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-11-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-methylpropane-1,2-diol has a molecular weight of 791.03 g/mol, XLogP of 5.12, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[(2S,8S)-2-[(E)-4-[(2S,2'R,4aS,6R,8aR)-4-hydroxy-2-[1-hydroxy-3-[(2S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-11-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-methylpropane-1,2-diol is sourced from PubChem (CID 42628598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).