[(1R,2R,5S,8R,9R,10S,11R,12S)-9,10-diacetyloxy-5,11-dihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-13-oxo-2-tricyclo[9.3.1.03,8]pentadec-3-enyl] acetate

C26H38O10 — CID 10577632

IUPAC[(1R,2R,5S,8R,9R,10S,11R,12S)-9,10-diacetyloxy-5,11-dihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-13-oxo-2-tricyclo[9.3.1.03,8]pentadec-3-enyl] acetate
SMILESCC(=O)O[C@H]1C2=C(CO)[C@@H](O)CC[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2(O)[C@H](C)C(=O)C[C@@H]1C2(C)C
InChIInChI=1S/C26H38O10/c1-12-19(32)10-17-21(34-13(2)28)20-16(11-27)18(31)8-9-25(20,7)22(35-14(3)29)23(36-15(4)30)26(12,33)24(17,5)6/h12,17-18,21-23,27,31,33H,8-11H2,1-7H3/t12-,17+,18+,21-,22+,23+,25-,26+/m1/s1
InChIKeyZMMCRUZQJGEEQT-VBWYYGPTSA-N
MW510.58 g/mol
LogP1.23
Rot. Bonds4

About [(1R,2R,5S,8R,9R,10S,11R,12S)-9,10-diacetyloxy-5,11-dihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-13-oxo-2-tricyclo[9.3.1.03,8]pentadec-3-enyl] acetate

[(1R,2R,5S,8R,9R,10S,11R,12S)-9,10-diacetyloxy-5,11-dihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-13-oxo-2-tricyclo[9.3.1.03,8]pentadec-3-enyl] acetate (PubChem CID 10577632) has the molecular formula C26H38O10 and a molecular weight of 510.58 g/mol. Its IUPAC name is [(1R,2R,5S,8R,9R,10S,11R,12S)-9,10-diacetyloxy-5,11-dihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-13-oxo-2-tricyclo[9.3.1.03,8]pentadec-3-enyl] acetate.

Molecular Properties

Compound Name[(1R,2R,5S,8R,9R,10S,11R,12S)-9,10-diacetyloxy-5,11-dihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-13-oxo-2-tricyclo[9.3.1.03,8]pentadec-3-enyl] acetate
PubChem CID10577632
Molecular FormulaC26H38O10
Molecular Weight510.58 g/mol
Exact Mass510.25
IUPAC Name[(1R,2R,5S,8R,9R,10S,11R,12S)-9,10-diacetyloxy-5,11-dihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-13-oxo-2-tricyclo[9.3.1.03,8]pentadec-3-enyl] acetate
SMILESCC(=O)O[C@H]1C2=C(CO)[C@@H](O)CC[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2(O)[C@H](C)C(=O)C[C@@H]1C2(C)C
InChIInChI=1S/C26H38O10/c1-12-19(32)10-17-21(34-13(2)28)20-16(11-27)18(31)8-9-25(20,7)22(35-14(3)29)23(36-15(4)30)26(12,33)24(17,5)6/h12,17-18,21-23,27,31,33H,8-11H2,1-7H3/t12-,17+,18+,21-,22+,23+,25-,26+/m1/s1
InChIKeyZMMCRUZQJGEEQT-VBWYYGPTSA-N
XLogP1.23
TPSA156.66 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.58
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(1R,2R,5S,8R,9R,10S,11R,12S)-9,10-diacetyloxy-5,11-dihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-13-oxo-2-tricyclo[9.3.1.03,8]pentadec-3-enyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5S,8R,9R,10S,11R,12S)-9,10-diacetyloxy-5,11-dihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-13-oxo-2-tricyclo[9.3.1.03,8]pentadec-3-enyl] acetate?
The IUPAC name of [(1R,2R,5S,8R,9R,10S,11R,12S)-9,10-diacetyloxy-5,11-dihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-13-oxo-2-tricyclo[9.3.1.03,8]pentadec-3-enyl] acetate (CID 10577632) is [(1R,2R,5S,8R,9R,10S,11R,12S)-9,10-diacetyloxy-5,11-dihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-13-oxo-2-tricyclo[9.3.1.03,8]pentadec-3-enyl] acetate.
What is the SMILES notation for [(1R,2R,5S,8R,9R,10S,11R,12S)-9,10-diacetyloxy-5,11-dihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-13-oxo-2-tricyclo[9.3.1.03,8]pentadec-3-enyl] acetate?
The canonical SMILES for [(1R,2R,5S,8R,9R,10S,11R,12S)-9,10-diacetyloxy-5,11-dihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-13-oxo-2-tricyclo[9.3.1.03,8]pentadec-3-enyl] acetate is CC(=O)O[C@H]1C2=C(CO)[C@@H](O)CC[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2(O)[C@H](C)C(=O)C[C@@H]1C2(C)C.
What is the InChIKey of [(1R,2R,5S,8R,9R,10S,11R,12S)-9,10-diacetyloxy-5,11-dihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-13-oxo-2-tricyclo[9.3.1.03,8]pentadec-3-enyl] acetate?
The InChIKey is ZMMCRUZQJGEEQT-VBWYYGPTSA-N. The full InChI is InChI=1S/C26H38O10/c1-12-19(32)10-17-21(34-13(2)28)20-16(11-27)18(31)8-9-25(20,7)22(35-14(3)29)23(36-15(4)30)26(12,33)24(17,5)6/h12,17-18,21-23,27,31,33H,8-11H2,1-7H3/t12-,17+,18+,21-,22+,23+,25-,26+/m1/s1.
What are the key properties of [(1R,2R,5S,8R,9R,10S,11R,12S)-9,10-diacetyloxy-5,11-dihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-13-oxo-2-tricyclo[9.3.1.03,8]pentadec-3-enyl] acetate?
[(1R,2R,5S,8R,9R,10S,11R,12S)-9,10-diacetyloxy-5,11-dihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-13-oxo-2-tricyclo[9.3.1.03,8]pentadec-3-enyl] acetate has a molecular weight of 510.58 g/mol, XLogP of 1.23, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5S,8R,9R,10S,11R,12S)-9,10-diacetyloxy-5,11-dihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-13-oxo-2-tricyclo[9.3.1.03,8]pentadec-3-enyl] acetate is sourced from PubChem (CID 10577632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).