[(1S,2R,5S,6S,8S,9R,10R,11R,12R,13S,14S)-10,11-diacetyloxy-5-methoxy-2,6,10-trimethyl-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-12-yl] acetate

C27H42O9 — CID 177458293

IUPAC[(1S,2R,5S,6S,8S,9R,10R,11R,12R,13S,14S)-10,11-diacetyloxy-5-methoxy-2,6,10-trimethyl-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-12-yl] acetate
SMILESCO[C@@]12CC[C@@](C)(O1)[C@H]1O[C@@H](C[C@@H]2C)[C@H]2[C@@H]1[C@H](C(C)C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]2(C)OC(C)=O
InChIInChI=1S/C27H42O9/c1-13(2)19-20-21(18-12-14(3)27(31-9)11-10-25(7,36-27)23(20)34-18)26(8,35-17(6)30)24(33-16(5)29)22(19)32-15(4)28/h13-14,18-24H,10-12H2,1-9H3/t14-,18-,19-,20-,21-,22+,23-,24+,25+,26+,27-/m0/s1
InChIKeyMDDPHYKQXCHGHF-DIQRWHRISA-N
MW510.62 g/mol
LogP3.41
Rot. Bonds5

About [(1S,2R,5S,6S,8S,9R,10R,11R,12R,13S,14S)-10,11-diacetyloxy-5-methoxy-2,6,10-trimethyl-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-12-yl] acetate

[(1S,2R,5S,6S,8S,9R,10R,11R,12R,13S,14S)-10,11-diacetyloxy-5-methoxy-2,6,10-trimethyl-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-12-yl] acetate (PubChem CID 177458293) has the molecular formula C27H42O9 and a molecular weight of 510.62 g/mol. Its IUPAC name is [(1S,2R,5S,6S,8S,9R,10R,11R,12R,13S,14S)-10,11-diacetyloxy-5-methoxy-2,6,10-trimethyl-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-12-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,5S,6S,8S,9R,10R,11R,12R,13S,14S)-10,11-diacetyloxy-5-methoxy-2,6,10-trimethyl-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-12-yl] acetate
PubChem CID177458293
Molecular FormulaC27H42O9
Molecular Weight510.62 g/mol
Exact Mass510.28
IUPAC Name[(1S,2R,5S,6S,8S,9R,10R,11R,12R,13S,14S)-10,11-diacetyloxy-5-methoxy-2,6,10-trimethyl-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-12-yl] acetate
SMILESCO[C@@]12CC[C@@](C)(O1)[C@H]1O[C@@H](C[C@@H]2C)[C@H]2[C@@H]1[C@H](C(C)C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]2(C)OC(C)=O
InChIInChI=1S/C27H42O9/c1-13(2)19-20-21(18-12-14(3)27(31-9)11-10-25(7,36-27)23(20)34-18)26(8,35-17(6)30)24(33-16(5)29)22(19)32-15(4)28/h13-14,18-24H,10-12H2,1-9H3/t14-,18-,19-,20-,21-,22+,23-,24+,25+,26+,27-/m0/s1
InChIKeyMDDPHYKQXCHGHF-DIQRWHRISA-N
XLogP3.41
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.62
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1S,2R,5S,6S,8S,9R,10R,11R,12R,13S,14S)-10,11-diacetyloxy-5-methoxy-2,6,10-trimethyl-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-12-yl] acetate with MolForge

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Related Compounds

(5,6,14-triacetyloxy-6,14-dimethyl-10-methylidene-11-oxo-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-4-yl) acetate
CID 73195399
[(1S,2S,3R,4R,5R,6R,7R,8S,9Z,11R,14S)-5,6,14-triacetyloxy-11-hydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-9-en-4-yl] acetate
CID 101067711
[(1S,2R,3R,4S,5S,6S,7S,8S,9Z,14R)-5,6,14-triacetyloxy-6,10,14-trimethyl-11-oxo-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-9-en-4-yl] acetate
CID 162893804
[(1R,2S,3S,4R,5S,6R,7R,8R,9R,12S)-4,5-diacetyloxy-3,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate
CID 51032481
[(1R,2S,3R,5S,6S,7R,8R,9R,10R,13S,14S)-10-acetyloxy-13,14-dihydroxy-3,10,14-trimethyl-7-propan-2-yl-4,16-dioxatetracyclo[7.6.1.02,8.03,5]hexadecan-6-yl] acetate
CID 11224809
[(1R,2S,3S,4R,5S,6R,7R,8R,9R,12S)-5-acetyloxy-9-butanoyloxy-3,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-4-yl] butanoate
CID 51032480
[(2S,3R,4R)-4,5-diacetyloxy-2,4-dimethyloxolan-3-yl] acetate
CID 101385511
[(1R,2R,3R,4S,5S,6S,7S,10S,11S,14R)-4,5,14-triacetyloxy-10-hydroxy-8,10,14-trimethyl-3-propan-2-ylspiro[15-oxatricyclo[6.6.1.02,7]pentadecane-6,2'-oxirane]-11-yl] tetradecanoate
CID 171120412
[(1S,2S,3S,6S,7R,8S,11R,14S)-6,14-diacetyloxy-10-hydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl] acetate
CID 15949925
[(1R,2R,3R,6R,7S,8S,9S,10R,14R)-6,10-diacetyloxy-14-hydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] acetate
CID 11340644
[(2R,3R,4S,5S)-4-acetyloxy-2,5-di(propan-2-yl)oxolan-3-yl] acetate
CID 164775782
[(1S,2S,3S,4R,5R,7S,8R,11S,17S)-5,8,11-trimethyl-15-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate
CID 163013013

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S,6S,8S,9R,10R,11R,12R,13S,14S)-10,11-diacetyloxy-5-methoxy-2,6,10-trimethyl-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-12-yl] acetate?
The IUPAC name of [(1S,2R,5S,6S,8S,9R,10R,11R,12R,13S,14S)-10,11-diacetyloxy-5-methoxy-2,6,10-trimethyl-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-12-yl] acetate (CID 177458293) is [(1S,2R,5S,6S,8S,9R,10R,11R,12R,13S,14S)-10,11-diacetyloxy-5-methoxy-2,6,10-trimethyl-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-12-yl] acetate.
What is the SMILES notation for [(1S,2R,5S,6S,8S,9R,10R,11R,12R,13S,14S)-10,11-diacetyloxy-5-methoxy-2,6,10-trimethyl-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-12-yl] acetate?
The canonical SMILES for [(1S,2R,5S,6S,8S,9R,10R,11R,12R,13S,14S)-10,11-diacetyloxy-5-methoxy-2,6,10-trimethyl-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-12-yl] acetate is CO[C@@]12CC[C@@](C)(O1)[C@H]1O[C@@H](C[C@@H]2C)[C@H]2[C@@H]1[C@H](C(C)C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]2(C)OC(C)=O.
What is the InChIKey of [(1S,2R,5S,6S,8S,9R,10R,11R,12R,13S,14S)-10,11-diacetyloxy-5-methoxy-2,6,10-trimethyl-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-12-yl] acetate?
The InChIKey is MDDPHYKQXCHGHF-DIQRWHRISA-N. The full InChI is InChI=1S/C27H42O9/c1-13(2)19-20-21(18-12-14(3)27(31-9)11-10-25(7,36-27)23(20)34-18)26(8,35-17(6)30)24(33-16(5)29)22(19)32-15(4)28/h13-14,18-24H,10-12H2,1-9H3/t14-,18-,19-,20-,21-,22+,23-,24+,25+,26+,27-/m0/s1.
What are the key properties of [(1S,2R,5S,6S,8S,9R,10R,11R,12R,13S,14S)-10,11-diacetyloxy-5-methoxy-2,6,10-trimethyl-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-12-yl] acetate?
[(1S,2R,5S,6S,8S,9R,10R,11R,12R,13S,14S)-10,11-diacetyloxy-5-methoxy-2,6,10-trimethyl-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-12-yl] acetate has a molecular weight of 510.62 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S,6S,8S,9R,10R,11R,12R,13S,14S)-10,11-diacetyloxy-5-methoxy-2,6,10-trimethyl-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-12-yl] acetate is sourced from PubChem (CID 177458293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).