(2R,3S,5R)-3,6,8,8-tetramethyl-2-[(3E,7R,11S)-4,7,11,12-tetramethyl-8-methylidenetrideca-3,12-dienyl]-7-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3-[(3R,7R)-3,7,8-trimethyl-4-methylidenenon-8-enyl]-1,4-dioxaspiro[4.5]dec-6-ene

C74H112O2 — CID 162933096

About (2R,3S,5R)-3,6,8,8-tetramethyl-2-[(3E,7R,11S)-4,7,11,12-tetramethyl-8-methylidenetrideca-3,12-dienyl]-7-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3-[(3R,7R)-3,7,8-trimethyl-4-methylidenenon-8-enyl]-1,4-dioxaspiro[4.5]dec-6-ene

(2R,3S,5R)-3,6,8,8-tetramethyl-2-[(3E,7R,11S)-4,7,11,12-tetramethyl-8-methylidenetrideca-3,12-dienyl]-7-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3-[(3R,7R)-3,7,8-trimethyl-4-methylidenenon-8-enyl]-1,4-dioxaspiro[4.5]dec-6-ene (PubChem CID 162933096) has the molecular formula C74H112O2 and a molecular weight of 1033.71 g/mol. Its IUPAC name is (2R,3S,5R)-3,6,8,8-tetramethyl-2-[(3E,7R,11S)-4,7,11,12-tetramethyl-8-methylidenetrideca-3,12-dienyl]-7-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3-[(3R,7R)-3,7,8-trimethyl-4-methylidenenon-8-enyl]-1,4-dioxaspiro[4.5]dec-6-ene.

Molecular Properties

• Compound Name: (2R,3S,5R)-3,6,8,8-tetramethyl-2-[(3E,7R,11S)-4,7,11,12-tetramethyl-8-methylidenetrideca-3,12-dienyl]-7-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3-[(3R,7R)-3,7,8-trimethyl-4-methylidenenon-8-enyl]-1,4-dioxaspiro[4.5]dec-6-ene
• PubChem CID: 162933096
• Molecular Formula: C74H112O2
• Molecular Weight: 1033.71 g/mol
• Exact Mass: 1032.87
• IUPAC Name: (2R,3S,5R)-3,6,8,8-tetramethyl-2-[(3E,7R,11S)-4,7,11,12-tetramethyl-8-methylidenetrideca-3,12-dienyl]-7-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3-[(3R,7R)-3,7,8-trimethyl-4-methylidenenon-8-enyl]-1,4-dioxaspiro[4.5]dec-6-ene
• SMILES: C=C(C)[C@H](C)CCC(=C)[C@H](C)CC[C@]1(C)O[C@@]2(CCC(C)(C)C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H]3C(C)=CCCC3(C)C)=C2C)O[C@@H]1CC/C=C(\C)CC[C@@H](C)C(=C)CC[C@H](C)C(=C)C
• InChI: InChI=1S/C74H112O2/c1-53(2)60(10)42-44-63(13)62(12)41-38-57(7)35-27-37-70-73(22,50-48-65(15)64(14)45-43-61(11)54(3)4)76-74(75-70)52-51-72(20,21)69(67(74)17)47-40-59(9)34-26-32-56(6)30-24-23-29-55(5)31-25-33-58(8)39-46-68-66(16)36-28-49-71(68,18)19/h23-26,29-36,39-40,46-47,60-62,65,68,70H,1,3,13-14,27-28,37-38,41-45,48-52H2,2,4-12,15-22H3/b24-23+,31-25+,32-26+,46-39+,47-40+,55-29+,56-30+,57-35+,58-33+,59-34+/t60-,61+,62+,65+,68-,70+,73-,74+/m0/s1
• InChIKey: YVJCUYUFVJHQIC-VNVFHUCESA-N
• XLogP: 22.60
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 29
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1033.71
LogP ≤ 5	22.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-3,6,8,8-tetramethyl-2-[(3E,7R,11S)-4,7,11,12-tetramethyl-8-methylidenetrideca-3,12-dienyl]-7-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3-[(3R,7R)-3,7,8-trimethyl-4-methylidenenon-8-enyl]-1,4-dioxaspiro[4.5]dec-6-ene?

The IUPAC name of (2R,3S,5R)-3,6,8,8-tetramethyl-2-[(3E,7R,11S)-4,7,11,12-tetramethyl-8-methylidenetrideca-3,12-dienyl]-7-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3-[(3R,7R)-3,7,8-trimethyl-4-methylidenenon-8-enyl]-1,4-dioxaspiro[4.5]dec-6-ene (CID 162933096) is (2R,3S,5R)-3,6,8,8-tetramethyl-2-[(3E,7R,11S)-4,7,11,12-tetramethyl-8-methylidenetrideca-3,12-dienyl]-7-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3-[(3R,7R)-3,7,8-trimethyl-4-methylidenenon-8-enyl]-1,4-dioxaspiro[4.5]dec-6-ene.

What is the SMILES notation for (2R,3S,5R)-3,6,8,8-tetramethyl-2-[(3E,7R,11S)-4,7,11,12-tetramethyl-8-methylidenetrideca-3,12-dienyl]-7-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3-[(3R,7R)-3,7,8-trimethyl-4-methylidenenon-8-enyl]-1,4-dioxaspiro[4.5]dec-6-ene?

The canonical SMILES for (2R,3S,5R)-3,6,8,8-tetramethyl-2-[(3E,7R,11S)-4,7,11,12-tetramethyl-8-methylidenetrideca-3,12-dienyl]-7-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3-[(3R,7R)-3,7,8-trimethyl-4-methylidenenon-8-enyl]-1,4-dioxaspiro[4.5]dec-6-ene is C=C(C)[C@H](C)CCC(=C)[C@H](C)CC[C@]1(C)O[C@@]2(CCC(C)(C)C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H]3C(C)=CCCC3(C)C)=C2C)O[C@@H]1CC/C=C(\C)CC[C@@H](C)C(=C)CC[C@H](C)C(=C)C.

What is the InChIKey of (2R,3S,5R)-3,6,8,8-tetramethyl-2-[(3E,7R,11S)-4,7,11,12-tetramethyl-8-methylidenetrideca-3,12-dienyl]-7-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3-[(3R,7R)-3,7,8-trimethyl-4-methylidenenon-8-enyl]-1,4-dioxaspiro[4.5]dec-6-ene?

The InChIKey is YVJCUYUFVJHQIC-VNVFHUCESA-N. The full InChI is InChI=1S/C74H112O2/c1-53(2)60(10)42-44-63(13)62(12)41-38-57(7)35-27-37-70-73(22,50-48-65(15)64(14)45-43-61(11)54(3)4)76-74(75-70)52-51-72(20,21)69(67(74)17)47-40-59(9)34-26-32-56(6)30-24-23-29-55(5)31-25-33-58(8)39-46-68-66(16)36-28-49-71(68,18)19/h23-26,29-36,39-40,46-47,60-62,65,68,70H,1,3,13-14,27-28,37-38,41-45,48-52H2,2,4-12,15-22H3/b24-23+,31-25+,32-26+,46-39+,47-40+,55-29+,56-30+,57-35+,58-33+,59-34+/t60-,61+,62+,65+,68-,70+,73-,74+/m0/s1.

What are the key properties of (2R,3S,5R)-3,6,8,8-tetramethyl-2-[(3E,7R,11S)-4,7,11,12-tetramethyl-8-methylidenetrideca-3,12-dienyl]-7-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3-[(3R,7R)-3,7,8-trimethyl-4-methylidenenon-8-enyl]-1,4-dioxaspiro[4.5]dec-6-ene?

(2R,3S,5R)-3,6,8,8-tetramethyl-2-[(3E,7R,11S)-4,7,11,12-tetramethyl-8-methylidenetrideca-3,12-dienyl]-7-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3-[(3R,7R)-3,7,8-trimethyl-4-methylidenenon-8-enyl]-1,4-dioxaspiro[4.5]dec-6-ene has a molecular weight of 1033.71 g/mol, XLogP of 22.60, 29 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,5R)-3,6,8,8-tetramethyl-2-[(3E,7R,11S)-4,7,11,12-tetramethyl-8-methylidenetrideca-3,12-dienyl]-7-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3-[(3R,7R)-3,7,8-trimethyl-4-methylidenenon-8-enyl]-1,4-dioxaspiro[4.5]dec-6-ene is sourced from PubChem (CID 162933096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).