[(1R,6S,7R,10R,11R,12S,15S)-10,11-diacetyloxy-6,12,16-trimethyl-2-methylidene-7-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate

C26H38O6 — CID 15715163

IUPAC[(1R,6S,7R,10R,11R,12S,15S)-10,11-diacetyloxy-6,12,16-trimethyl-2-methylidene-7-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate
SMILESC=C1CCC[C@H](C)[C@H](OC(C)=O)CC2=C(C)[C@@H]3[C@H]1CC[C@]3(C)[C@@H](OC(C)=O)[C@@H]2OC(C)=O
InChIInChI=1S/C26H38O6/c1-14-9-8-10-15(2)22(30-17(4)27)13-21-16(3)23-20(14)11-12-26(23,7)25(32-19(6)29)24(21)31-18(5)28/h15,20,22-25H,1,8-13H2,2-7H3/t15-,20-,22+,23+,24+,25-,26-/m0/s1
InChIKeyIXEOVPVVFOJDJQ-QRRCZLBQSA-N
MW446.58 g/mol
LogP4.91
Rot. Bonds3

About [(1R,6S,7R,10R,11R,12S,15S)-10,11-diacetyloxy-6,12,16-trimethyl-2-methylidene-7-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate

[(1R,6S,7R,10R,11R,12S,15S)-10,11-diacetyloxy-6,12,16-trimethyl-2-methylidene-7-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate (PubChem CID 15715163) has the molecular formula C26H38O6 and a molecular weight of 446.58 g/mol. Its IUPAC name is [(1R,6S,7R,10R,11R,12S,15S)-10,11-diacetyloxy-6,12,16-trimethyl-2-methylidene-7-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate.

Molecular Properties

Compound Name[(1R,6S,7R,10R,11R,12S,15S)-10,11-diacetyloxy-6,12,16-trimethyl-2-methylidene-7-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate
PubChem CID15715163
Molecular FormulaC26H38O6
Molecular Weight446.58 g/mol
Exact Mass446.27
IUPAC Name[(1R,6S,7R,10R,11R,12S,15S)-10,11-diacetyloxy-6,12,16-trimethyl-2-methylidene-7-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate
SMILESC=C1CCC[C@H](C)[C@H](OC(C)=O)CC2=C(C)[C@@H]3[C@H]1CC[C@]3(C)[C@@H](OC(C)=O)[C@@H]2OC(C)=O
InChIInChI=1S/C26H38O6/c1-14-9-8-10-15(2)22(30-17(4)27)13-21-16(3)23-20(14)11-12-26(23,7)25(32-19(6)29)24(21)31-18(5)28/h15,20,22-25H,1,8-13H2,2-7H3/t15-,20-,22+,23+,24+,25-,26-/m0/s1
InChIKeyIXEOVPVVFOJDJQ-QRRCZLBQSA-N
XLogP4.91
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,6S,7R,10R,11R,12S,15S)-10,11-diacetyloxy-6,12,16-trimethyl-2-methylidene-7-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,6S,7R,10R,11R,12S,15S)-10,11-diacetyloxy-6,12,16-trimethyl-2-methylidene-7-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate?
The IUPAC name of [(1R,6S,7R,10R,11R,12S,15S)-10,11-diacetyloxy-6,12,16-trimethyl-2-methylidene-7-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate (CID 15715163) is [(1R,6S,7R,10R,11R,12S,15S)-10,11-diacetyloxy-6,12,16-trimethyl-2-methylidene-7-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate.
What is the SMILES notation for [(1R,6S,7R,10R,11R,12S,15S)-10,11-diacetyloxy-6,12,16-trimethyl-2-methylidene-7-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate?
The canonical SMILES for [(1R,6S,7R,10R,11R,12S,15S)-10,11-diacetyloxy-6,12,16-trimethyl-2-methylidene-7-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate is C=C1CCC[C@H](C)[C@H](OC(C)=O)CC2=C(C)[C@@H]3[C@H]1CC[C@]3(C)[C@@H](OC(C)=O)[C@@H]2OC(C)=O.
What is the InChIKey of [(1R,6S,7R,10R,11R,12S,15S)-10,11-diacetyloxy-6,12,16-trimethyl-2-methylidene-7-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate?
The InChIKey is IXEOVPVVFOJDJQ-QRRCZLBQSA-N. The full InChI is InChI=1S/C26H38O6/c1-14-9-8-10-15(2)22(30-17(4)27)13-21-16(3)23-20(14)11-12-26(23,7)25(32-19(6)29)24(21)31-18(5)28/h15,20,22-25H,1,8-13H2,2-7H3/t15-,20-,22+,23+,24+,25-,26-/m0/s1.
What are the key properties of [(1R,6S,7R,10R,11R,12S,15S)-10,11-diacetyloxy-6,12,16-trimethyl-2-methylidene-7-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate?
[(1R,6S,7R,10R,11R,12S,15S)-10,11-diacetyloxy-6,12,16-trimethyl-2-methylidene-7-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate has a molecular weight of 446.58 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6S,7R,10R,11R,12S,15S)-10,11-diacetyloxy-6,12,16-trimethyl-2-methylidene-7-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate is sourced from PubChem (CID 15715163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).