[(1S,2S,3S,5S,8S,10S,14S)-2,5,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] 2-methylpropanoate

C30H44O8 — CID 5322002

IUPAC[(1S,2S,3S,5S,8S,10S,14S)-2,5,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] 2-methylpropanoate
SMILESC=C1[C@@H](OC(C)=O)CC[C@@]2(C)C[C@H](OC(C)=O)C3=C(C)C[C@H](OC(=O)C(C)C)[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C
InChIInChI=1S/C30H44O8/c1-15(2)28(34)38-22-13-16(3)24-23(36-19(6)32)14-30(10)12-11-21(35-18(5)31)17(4)25(30)27(37-20(7)33)26(22)29(24,8)9/h15,21-23,25-27H,4,11-14H2,1-3,5-10H3/t21-,22-,23-,25-,26-,27-,30-/m0/s1
InChIKeyUXTLOYZKAVGZJO-ATYYVORYSA-N
MW532.67 g/mol
LogP5.09
Rot. Bonds5

About [(1S,2S,3S,5S,8S,10S,14S)-2,5,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] 2-methylpropanoate

[(1S,2S,3S,5S,8S,10S,14S)-2,5,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] 2-methylpropanoate (PubChem CID 5322002) has the molecular formula C30H44O8 and a molecular weight of 532.67 g/mol. Its IUPAC name is [(1S,2S,3S,5S,8S,10S,14S)-2,5,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] 2-methylpropanoate.

Molecular Properties

Compound Name[(1S,2S,3S,5S,8S,10S,14S)-2,5,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] 2-methylpropanoate
PubChem CID5322002
Molecular FormulaC30H44O8
Molecular Weight532.67 g/mol
Exact Mass532.30
IUPAC Name[(1S,2S,3S,5S,8S,10S,14S)-2,5,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] 2-methylpropanoate
SMILESC=C1[C@@H](OC(C)=O)CC[C@@]2(C)C[C@H](OC(C)=O)C3=C(C)C[C@H](OC(=O)C(C)C)[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C
InChIInChI=1S/C30H44O8/c1-15(2)28(34)38-22-13-16(3)24-23(36-19(6)32)14-30(10)12-11-21(35-18(5)31)17(4)25(30)27(37-20(7)33)26(22)29(24,8)9/h15,21-23,25-27H,4,11-14H2,1-3,5-10H3/t21-,22-,23-,25-,26-,27-,30-/m0/s1
InChIKeyUXTLOYZKAVGZJO-ATYYVORYSA-N
XLogP5.09
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.67
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S,2S,3S,5S,8S,10S,14S)-2,5,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] 2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,5S,8S,10S,14S)-2,5,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] 2-methylpropanoate?
The IUPAC name of [(1S,2S,3S,5S,8S,10S,14S)-2,5,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] 2-methylpropanoate (CID 5322002) is [(1S,2S,3S,5S,8S,10S,14S)-2,5,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] 2-methylpropanoate.
What is the SMILES notation for [(1S,2S,3S,5S,8S,10S,14S)-2,5,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] 2-methylpropanoate?
The canonical SMILES for [(1S,2S,3S,5S,8S,10S,14S)-2,5,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] 2-methylpropanoate is C=C1[C@@H](OC(C)=O)CC[C@@]2(C)C[C@H](OC(C)=O)C3=C(C)C[C@H](OC(=O)C(C)C)[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C.
What is the InChIKey of [(1S,2S,3S,5S,8S,10S,14S)-2,5,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] 2-methylpropanoate?
The InChIKey is UXTLOYZKAVGZJO-ATYYVORYSA-N. The full InChI is InChI=1S/C30H44O8/c1-15(2)28(34)38-22-13-16(3)24-23(36-19(6)32)14-30(10)12-11-21(35-18(5)31)17(4)25(30)27(37-20(7)33)26(22)29(24,8)9/h15,21-23,25-27H,4,11-14H2,1-3,5-10H3/t21-,22-,23-,25-,26-,27-,30-/m0/s1.
What are the key properties of [(1S,2S,3S,5S,8S,10S,14S)-2,5,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] 2-methylpropanoate?
[(1S,2S,3S,5S,8S,10S,14S)-2,5,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] 2-methylpropanoate has a molecular weight of 532.67 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,5S,8S,10S,14S)-2,5,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] 2-methylpropanoate is sourced from PubChem (CID 5322002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).