[(1R,2R,3S,5R,8S,9R,13S)-8-acetyloxy-7-ethoxy-2,2',2',9,13-pentamethyl-6,16-dimethylidene-6',11,15-trioxospiro[10,14-dioxatetracyclo[7.6.1.01,12.02,7]hexadecane-5,3'-oxane]-3-yl] acetate

C31H40O11 — CID 129262192

IUPAC[(1R,2R,3S,5R,8S,9R,13S)-8-acetyloxy-7-ethoxy-2,2',2',9,13-pentamethyl-6,16-dimethylidene-6',11,15-trioxospiro[10,14-dioxatetracyclo[7.6.1.01,12.02,7]hexadecane-5,3'-oxane]-3-yl] acetate
SMILESC=C1C2(OCC)[C@@H](OC(C)=O)[C@]3(C)OC(=O)C4[C@H](C)OC(=O)[C@]4(C3=C)[C@]2(C)[C@@H](OC(C)=O)C[C@]12CCC(=O)OC2(C)C
InChIInChI=1S/C31H40O11/c1-11-37-31-17(4)29(13-12-21(34)41-26(29,7)8)14-20(39-18(5)32)28(31,10)30-16(3)27(9,24(31)40-19(6)33)42-23(35)22(30)15(2)38-25(30)36/h15,20,22,24H,3-4,11-14H2,1-2,5-10H3/t15-,20-,22?,24-,27+,28-,29+,30+,31?/m0/s1
InChIKeyCJTDUSDQDNNCEQ-IZMANZCESA-N
MW588.65 g/mol
LogP3.13
Rot. Bonds4

About [(1R,2R,3S,5R,8S,9R,13S)-8-acetyloxy-7-ethoxy-2,2',2',9,13-pentamethyl-6,16-dimethylidene-6',11,15-trioxospiro[10,14-dioxatetracyclo[7.6.1.01,12.02,7]hexadecane-5,3'-oxane]-3-yl] acetate

[(1R,2R,3S,5R,8S,9R,13S)-8-acetyloxy-7-ethoxy-2,2',2',9,13-pentamethyl-6,16-dimethylidene-6',11,15-trioxospiro[10,14-dioxatetracyclo[7.6.1.01,12.02,7]hexadecane-5,3'-oxane]-3-yl] acetate (PubChem CID 129262192) has the molecular formula C31H40O11 and a molecular weight of 588.65 g/mol. Its IUPAC name is [(1R,2R,3S,5R,8S,9R,13S)-8-acetyloxy-7-ethoxy-2,2',2',9,13-pentamethyl-6,16-dimethylidene-6',11,15-trioxospiro[10,14-dioxatetracyclo[7.6.1.01,12.02,7]hexadecane-5,3'-oxane]-3-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,3S,5R,8S,9R,13S)-8-acetyloxy-7-ethoxy-2,2',2',9,13-pentamethyl-6,16-dimethylidene-6',11,15-trioxospiro[10,14-dioxatetracyclo[7.6.1.01,12.02,7]hexadecane-5,3'-oxane]-3-yl] acetate
PubChem CID129262192
Molecular FormulaC31H40O11
Molecular Weight588.65 g/mol
Exact Mass588.26
IUPAC Name[(1R,2R,3S,5R,8S,9R,13S)-8-acetyloxy-7-ethoxy-2,2',2',9,13-pentamethyl-6,16-dimethylidene-6',11,15-trioxospiro[10,14-dioxatetracyclo[7.6.1.01,12.02,7]hexadecane-5,3'-oxane]-3-yl] acetate
SMILESC=C1C2(OCC)[C@@H](OC(C)=O)[C@]3(C)OC(=O)C4[C@H](C)OC(=O)[C@]4(C3=C)[C@]2(C)[C@@H](OC(C)=O)C[C@]12CCC(=O)OC2(C)C
InChIInChI=1S/C31H40O11/c1-11-37-31-17(4)29(13-12-21(34)41-26(29,7)8)14-20(39-18(5)32)28(31,10)30-16(3)27(9,24(31)40-19(6)33)42-23(35)22(30)15(2)38-25(30)36/h15,20,22,24H,3-4,11-14H2,1-2,5-10H3/t15-,20-,22?,24-,27+,28-,29+,30+,31?/m0/s1
InChIKeyCJTDUSDQDNNCEQ-IZMANZCESA-N
XLogP3.13
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.65
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(1R,2R,3S,5R,8S,9R,13S)-8-acetyloxy-7-ethoxy-2,2',2',9,13-pentamethyl-6,16-dimethylidene-6',11,15-trioxospiro[10,14-dioxatetracyclo[7.6.1.01,12.02,7]hexadecane-5,3'-oxane]-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,5R,8S,9R,13S)-8-acetyloxy-7-ethoxy-2,2',2',9,13-pentamethyl-6,16-dimethylidene-6',11,15-trioxospiro[10,14-dioxatetracyclo[7.6.1.01,12.02,7]hexadecane-5,3'-oxane]-3-yl] acetate?
The IUPAC name of [(1R,2R,3S,5R,8S,9R,13S)-8-acetyloxy-7-ethoxy-2,2',2',9,13-pentamethyl-6,16-dimethylidene-6',11,15-trioxospiro[10,14-dioxatetracyclo[7.6.1.01,12.02,7]hexadecane-5,3'-oxane]-3-yl] acetate (CID 129262192) is [(1R,2R,3S,5R,8S,9R,13S)-8-acetyloxy-7-ethoxy-2,2',2',9,13-pentamethyl-6,16-dimethylidene-6',11,15-trioxospiro[10,14-dioxatetracyclo[7.6.1.01,12.02,7]hexadecane-5,3'-oxane]-3-yl] acetate.
What is the SMILES notation for [(1R,2R,3S,5R,8S,9R,13S)-8-acetyloxy-7-ethoxy-2,2',2',9,13-pentamethyl-6,16-dimethylidene-6',11,15-trioxospiro[10,14-dioxatetracyclo[7.6.1.01,12.02,7]hexadecane-5,3'-oxane]-3-yl] acetate?
The canonical SMILES for [(1R,2R,3S,5R,8S,9R,13S)-8-acetyloxy-7-ethoxy-2,2',2',9,13-pentamethyl-6,16-dimethylidene-6',11,15-trioxospiro[10,14-dioxatetracyclo[7.6.1.01,12.02,7]hexadecane-5,3'-oxane]-3-yl] acetate is C=C1C2(OCC)[C@@H](OC(C)=O)[C@]3(C)OC(=O)C4[C@H](C)OC(=O)[C@]4(C3=C)[C@]2(C)[C@@H](OC(C)=O)C[C@]12CCC(=O)OC2(C)C.
What is the InChIKey of [(1R,2R,3S,5R,8S,9R,13S)-8-acetyloxy-7-ethoxy-2,2',2',9,13-pentamethyl-6,16-dimethylidene-6',11,15-trioxospiro[10,14-dioxatetracyclo[7.6.1.01,12.02,7]hexadecane-5,3'-oxane]-3-yl] acetate?
The InChIKey is CJTDUSDQDNNCEQ-IZMANZCESA-N. The full InChI is InChI=1S/C31H40O11/c1-11-37-31-17(4)29(13-12-21(34)41-26(29,7)8)14-20(39-18(5)32)28(31,10)30-16(3)27(9,24(31)40-19(6)33)42-23(35)22(30)15(2)38-25(30)36/h15,20,22,24H,3-4,11-14H2,1-2,5-10H3/t15-,20-,22?,24-,27+,28-,29+,30+,31?/m0/s1.
What are the key properties of [(1R,2R,3S,5R,8S,9R,13S)-8-acetyloxy-7-ethoxy-2,2',2',9,13-pentamethyl-6,16-dimethylidene-6',11,15-trioxospiro[10,14-dioxatetracyclo[7.6.1.01,12.02,7]hexadecane-5,3'-oxane]-3-yl] acetate?
[(1R,2R,3S,5R,8S,9R,13S)-8-acetyloxy-7-ethoxy-2,2',2',9,13-pentamethyl-6,16-dimethylidene-6',11,15-trioxospiro[10,14-dioxatetracyclo[7.6.1.01,12.02,7]hexadecane-5,3'-oxane]-3-yl] acetate has a molecular weight of 588.65 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,5R,8S,9R,13S)-8-acetyloxy-7-ethoxy-2,2',2',9,13-pentamethyl-6,16-dimethylidene-6',11,15-trioxospiro[10,14-dioxatetracyclo[7.6.1.01,12.02,7]hexadecane-5,3'-oxane]-3-yl] acetate is sourced from PubChem (CID 129262192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).