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

C26H38O6 — CID 44567144

IUPAC[(1S,3S,5S,8S,10S,14S)-10,14-diacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
SMILESC=C1[C@@H](OC(C)=O)CC[C@@]2(C)C[C@H](OC(C)=O)C3=C(C)C[C@H](OC(C)=O)[C@@H](C[C@H]12)C3(C)C
InChIInChI=1S/C26H38O6/c1-14-11-22(31-17(4)28)20-12-19-15(2)21(30-16(3)27)9-10-26(19,8)13-23(32-18(5)29)24(14)25(20,6)7/h19-23H,2,9-13H2,1,3-8H3/t19-,20-,21+,22+,23+,26+/m1/s1
InChIKeyIZZSSHPUMGSXRG-RECADABPSA-N
MW446.58 g/mol
LogP4.91
Rot. Bonds3

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

[(1S,3S,5S,8S,10S,14S)-10,14-diacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate (PubChem CID 44567144) has the molecular formula C26H38O6 and a molecular weight of 446.58 g/mol. Its IUPAC name is [(1S,3S,5S,8S,10S,14S)-10,14-diacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate.

Molecular Properties

Compound Name[(1S,3S,5S,8S,10S,14S)-10,14-diacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
PubChem CID44567144
Molecular FormulaC26H38O6
Molecular Weight446.58 g/mol
Exact Mass446.27
IUPAC Name[(1S,3S,5S,8S,10S,14S)-10,14-diacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
SMILESC=C1[C@@H](OC(C)=O)CC[C@@]2(C)C[C@H](OC(C)=O)C3=C(C)C[C@H](OC(C)=O)[C@@H](C[C@H]12)C3(C)C
InChIInChI=1S/C26H38O6/c1-14-11-22(31-17(4)28)20-12-19-15(2)21(30-16(3)27)9-10-26(19,8)13-23(32-18(5)29)24(14)25(20,6)7/h19-23H,2,9-13H2,1,3-8H3/t19-,20-,21+,22+,23+,26+/m1/s1
InChIKeyIZZSSHPUMGSXRG-RECADABPSA-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 [(1S,3S,5S,8S,10S,14S)-10,14-diacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate with MolForge

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Related Compounds

6,10-Methanobenzocyclodecene-3,8,11,12-tetrol, 1,2,3,4,4a,5,6,7,8,11,12,12a-dodecahydro-9,12a,13,13-tetramethyl-4-methylene-, 3,8,11,12-tetraacetate, (3S,4aR,6R,8S,11R,12R,12aR)-
CID 167825
6,10-Methanobenzocyclodecen-3-ol, 1,2,3,4,4a,5,6,7,8,11,12,12a-dodecahydro-9,12a,13,13-tetramethyl-4-methylene-, 3-acetate, (3S,4aS,6S,12aR)-
CID 443486
taxuyunnanin C
CID 5321771
10beta-Hydroxytaxa-4(20),11-dien-5alpha-yl acetate
CID 443488
10-desacetyltaxuyunnanin C
CID 5460449
NCGC00386007-01_C33H48O10_(2alpha,5alpha,9alpha,10beta,14beta)-2,5,9,10-Tetraacetoxytaxa-4(20),11-dien-14-yl 2-methylbutanoate
CID 5321770
[(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-methylbutanoate
CID 5322004
Hongdoushan A
CID 637453
6,10-Methanobenzocyclodecene-3,5,7,11-tetrol, 1,2,3,4,4a,5,6,7,8,11,12,12a-dodecahydro-9,12a,13,13-tetramethyl-4-methylene-, 3,7,11-triacetate, (3S,4aS,5S,6R,7S,11S,12aS)-
CID 6325381
Hongdoushan C
CID 10994212
Hongdoushan B
CID 11123623
(1R)-2alpha,5alpha,9alpha,10beta-Tetraacetoxytaxa-4(20),11-diene-13-one
CID 12443279

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,5S,8S,10S,14S)-10,14-diacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate?
The IUPAC name of [(1S,3S,5S,8S,10S,14S)-10,14-diacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate (CID 44567144) is [(1S,3S,5S,8S,10S,14S)-10,14-diacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate.
What is the SMILES notation for [(1S,3S,5S,8S,10S,14S)-10,14-diacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate?
The canonical SMILES for [(1S,3S,5S,8S,10S,14S)-10,14-diacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate 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(C)=O)[C@@H](C[C@H]12)C3(C)C.
What is the InChIKey of [(1S,3S,5S,8S,10S,14S)-10,14-diacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate?
The InChIKey is IZZSSHPUMGSXRG-RECADABPSA-N. The full InChI is InChI=1S/C26H38O6/c1-14-11-22(31-17(4)28)20-12-19-15(2)21(30-16(3)27)9-10-26(19,8)13-23(32-18(5)29)24(14)25(20,6)7/h19-23H,2,9-13H2,1,3-8H3/t19-,20-,21+,22+,23+,26+/m1/s1.
What are the key properties of [(1S,3S,5S,8S,10S,14S)-10,14-diacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate?
[(1S,3S,5S,8S,10S,14S)-10,14-diacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-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 [(1S,3S,5S,8S,10S,14S)-10,14-diacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate is sourced from PubChem (CID 44567144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).