[(E,4S)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methyl-4-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypent-2-enyl] 3-methylbutanoate

C39H60O12 — CID 155567830

IUPAC[(E,4S)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methyl-4-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypent-2-enyl] 3-methylbutanoate
SMILESC=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@H](O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)/C(C)=C/COC(=O)CC(C)C
InChIInChI=1S/C39H60O12/c1-22(2)19-33(44)45-18-15-24(4)30(20-29-23(3)13-14-32-38(9,10)16-12-17-39(29,32)11)50-37-36(49-28(8)43)35(48-27(7)42)34(47-26(6)41)31(51-37)21-46-25(5)40/h15,22,29-32,34-37H,3,12-14,16-21H2,1-2,4-11H3/b24-15+/t29-,30-,31+,32-,34+,35-,36+,37+,39+/m0/s1
InChIKeyQUNDRLZNKRJGIV-ZGRMEQLPSA-N
MW720.90 g/mol
LogP6.18
Rot. Bonds14

About [(E,4S)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methyl-4-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypent-2-enyl] 3-methylbutanoate

[(E,4S)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methyl-4-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypent-2-enyl] 3-methylbutanoate (PubChem CID 155567830) has the molecular formula C39H60O12 and a molecular weight of 720.90 g/mol. Its IUPAC name is [(E,4S)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methyl-4-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypent-2-enyl] 3-methylbutanoate.

Molecular Properties

Compound Name[(E,4S)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methyl-4-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypent-2-enyl] 3-methylbutanoate
PubChem CID155567830
Molecular FormulaC39H60O12
Molecular Weight720.90 g/mol
Exact Mass720.41
IUPAC Name[(E,4S)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methyl-4-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypent-2-enyl] 3-methylbutanoate
SMILESC=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@H](O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)/C(C)=C/COC(=O)CC(C)C
InChIInChI=1S/C39H60O12/c1-22(2)19-33(44)45-18-15-24(4)30(20-29-23(3)13-14-32-38(9,10)16-12-17-39(29,32)11)50-37-36(49-28(8)43)35(48-27(7)42)34(47-26(6)41)31(51-37)21-46-25(5)40/h15,22,29-32,34-37H,3,12-14,16-21H2,1-2,4-11H3/b24-15+/t29-,30-,31+,32-,34+,35-,36+,37+,39+/m0/s1
InChIKeyQUNDRLZNKRJGIV-ZGRMEQLPSA-N
XLogP6.18
TPSA149.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500720.90
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E,4S)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methyl-4-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypent-2-enyl] 3-methylbutanoate?
The IUPAC name of [(E,4S)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methyl-4-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypent-2-enyl] 3-methylbutanoate (CID 155567830) is [(E,4S)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methyl-4-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypent-2-enyl] 3-methylbutanoate.
What is the SMILES notation for [(E,4S)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methyl-4-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypent-2-enyl] 3-methylbutanoate?
The canonical SMILES for [(E,4S)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methyl-4-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypent-2-enyl] 3-methylbutanoate is C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@H](O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)/C(C)=C/COC(=O)CC(C)C.
What is the InChIKey of [(E,4S)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methyl-4-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypent-2-enyl] 3-methylbutanoate?
The InChIKey is QUNDRLZNKRJGIV-ZGRMEQLPSA-N. The full InChI is InChI=1S/C39H60O12/c1-22(2)19-33(44)45-18-15-24(4)30(20-29-23(3)13-14-32-38(9,10)16-12-17-39(29,32)11)50-37-36(49-28(8)43)35(48-27(7)42)34(47-26(6)41)31(51-37)21-46-25(5)40/h15,22,29-32,34-37H,3,12-14,16-21H2,1-2,4-11H3/b24-15+/t29-,30-,31+,32-,34+,35-,36+,37+,39+/m0/s1.
What are the key properties of [(E,4S)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methyl-4-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypent-2-enyl] 3-methylbutanoate?
[(E,4S)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methyl-4-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypent-2-enyl] 3-methylbutanoate has a molecular weight of 720.90 g/mol, XLogP of 6.18, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,4S)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methyl-4-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypent-2-enyl] 3-methylbutanoate is sourced from PubChem (CID 155567830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).