[(1R,2R,3R,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-6,7-diacetyloxy-2,3-di(butanoyloxy)-8-hydroxy-3a,5a,9-trimethyl-1-propan-2-yl-1,2,3,4,5,6,7,8,10a,10b-decahydrocyclohepta[e]inden-4-yl] butanoate

C36H56O11 — CID 25135938

IUPAC[(1R,2R,3R,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-6,7-diacetyloxy-2,3-di(butanoyloxy)-8-hydroxy-3a,5a,9-trimethyl-1-propan-2-yl-1,2,3,4,5,6,7,8,10a,10b-decahydrocyclohepta[e]inden-4-yl] butanoate
SMILESCCCC(=O)O[C@@H]1[C@H](C(C)C)[C@@H]2[C@H]3C=C(C)[C@H](O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@]3(C)C[C@H](OC(=O)CCC)[C@]2(C)[C@H]1OC(=O)CCC
InChIInChI=1S/C36H56O11/c1-11-14-25(39)45-24-18-35(9)23(17-20(6)30(42)32(43-21(7)37)33(35)44-22(8)38)29-28(19(4)5)31(46-26(40)15-12-2)34(36(24,29)10)47-27(41)16-13-3/h17,19,23-24,28-34,42H,11-16,18H2,1-10H3/t23-,24+,28-,29+,30+,31-,32+,33-,34+,35-,36+/m1/s1
InChIKeyDZNCDWMYHUXBQE-QHZQYIMRSA-N
MW664.83 g/mol
LogP5.24
Rot. Bonds12

About [(1R,2R,3R,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-6,7-diacetyloxy-2,3-di(butanoyloxy)-8-hydroxy-3a,5a,9-trimethyl-1-propan-2-yl-1,2,3,4,5,6,7,8,10a,10b-decahydrocyclohepta[e]inden-4-yl] butanoate

[(1R,2R,3R,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-6,7-diacetyloxy-2,3-di(butanoyloxy)-8-hydroxy-3a,5a,9-trimethyl-1-propan-2-yl-1,2,3,4,5,6,7,8,10a,10b-decahydrocyclohepta[e]inden-4-yl] butanoate (PubChem CID 25135938) has the molecular formula C36H56O11 and a molecular weight of 664.83 g/mol. Its IUPAC name is [(1R,2R,3R,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-6,7-diacetyloxy-2,3-di(butanoyloxy)-8-hydroxy-3a,5a,9-trimethyl-1-propan-2-yl-1,2,3,4,5,6,7,8,10a,10b-decahydrocyclohepta[e]inden-4-yl] butanoate.

Molecular Properties

Compound Name[(1R,2R,3R,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-6,7-diacetyloxy-2,3-di(butanoyloxy)-8-hydroxy-3a,5a,9-trimethyl-1-propan-2-yl-1,2,3,4,5,6,7,8,10a,10b-decahydrocyclohepta[e]inden-4-yl] butanoate
PubChem CID25135938
Molecular FormulaC36H56O11
Molecular Weight664.83 g/mol
Exact Mass664.38
IUPAC Name[(1R,2R,3R,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-6,7-diacetyloxy-2,3-di(butanoyloxy)-8-hydroxy-3a,5a,9-trimethyl-1-propan-2-yl-1,2,3,4,5,6,7,8,10a,10b-decahydrocyclohepta[e]inden-4-yl] butanoate
SMILESCCCC(=O)O[C@@H]1[C@H](C(C)C)[C@@H]2[C@H]3C=C(C)[C@H](O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@]3(C)C[C@H](OC(=O)CCC)[C@]2(C)[C@H]1OC(=O)CCC
InChIInChI=1S/C36H56O11/c1-11-14-25(39)45-24-18-35(9)23(17-20(6)30(42)32(43-21(7)37)33(35)44-22(8)38)29-28(19(4)5)31(46-26(40)15-12-2)34(36(24,29)10)47-27(41)16-13-3/h17,19,23-24,28-34,42H,11-16,18H2,1-10H3/t23-,24+,28-,29+,30+,31-,32+,33-,34+,35-,36+/m1/s1
InChIKeyDZNCDWMYHUXBQE-QHZQYIMRSA-N
XLogP5.24
TPSA151.73 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500664.83
LogP ≤ 55.24
H-Bond Donors ≤ 51
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,3R,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-6,7-diacetyloxy-2,3-di(butanoyloxy)-8-hydroxy-3a,5a,9-trimethyl-1-propan-2-yl-1,2,3,4,5,6,7,8,10a,10b-decahydrocyclohepta[e]inden-4-yl] butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-6,7-diacetyloxy-2,3-di(butanoyloxy)-8-hydroxy-3a,5a,9-trimethyl-1-propan-2-yl-1,2,3,4,5,6,7,8,10a,10b-decahydrocyclohepta[e]inden-4-yl] butanoate?
The IUPAC name of [(1R,2R,3R,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-6,7-diacetyloxy-2,3-di(butanoyloxy)-8-hydroxy-3a,5a,9-trimethyl-1-propan-2-yl-1,2,3,4,5,6,7,8,10a,10b-decahydrocyclohepta[e]inden-4-yl] butanoate (CID 25135938) is [(1R,2R,3R,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-6,7-diacetyloxy-2,3-di(butanoyloxy)-8-hydroxy-3a,5a,9-trimethyl-1-propan-2-yl-1,2,3,4,5,6,7,8,10a,10b-decahydrocyclohepta[e]inden-4-yl] butanoate.
What is the SMILES notation for [(1R,2R,3R,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-6,7-diacetyloxy-2,3-di(butanoyloxy)-8-hydroxy-3a,5a,9-trimethyl-1-propan-2-yl-1,2,3,4,5,6,7,8,10a,10b-decahydrocyclohepta[e]inden-4-yl] butanoate?
The canonical SMILES for [(1R,2R,3R,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-6,7-diacetyloxy-2,3-di(butanoyloxy)-8-hydroxy-3a,5a,9-trimethyl-1-propan-2-yl-1,2,3,4,5,6,7,8,10a,10b-decahydrocyclohepta[e]inden-4-yl] butanoate is CCCC(=O)O[C@@H]1[C@H](C(C)C)[C@@H]2[C@H]3C=C(C)[C@H](O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@]3(C)C[C@H](OC(=O)CCC)[C@]2(C)[C@H]1OC(=O)CCC.
What is the InChIKey of [(1R,2R,3R,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-6,7-diacetyloxy-2,3-di(butanoyloxy)-8-hydroxy-3a,5a,9-trimethyl-1-propan-2-yl-1,2,3,4,5,6,7,8,10a,10b-decahydrocyclohepta[e]inden-4-yl] butanoate?
The InChIKey is DZNCDWMYHUXBQE-QHZQYIMRSA-N. The full InChI is InChI=1S/C36H56O11/c1-11-14-25(39)45-24-18-35(9)23(17-20(6)30(42)32(43-21(7)37)33(35)44-22(8)38)29-28(19(4)5)31(46-26(40)15-12-2)34(36(24,29)10)47-27(41)16-13-3/h17,19,23-24,28-34,42H,11-16,18H2,1-10H3/t23-,24+,28-,29+,30+,31-,32+,33-,34+,35-,36+/m1/s1.
What are the key properties of [(1R,2R,3R,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-6,7-diacetyloxy-2,3-di(butanoyloxy)-8-hydroxy-3a,5a,9-trimethyl-1-propan-2-yl-1,2,3,4,5,6,7,8,10a,10b-decahydrocyclohepta[e]inden-4-yl] butanoate?
[(1R,2R,3R,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-6,7-diacetyloxy-2,3-di(butanoyloxy)-8-hydroxy-3a,5a,9-trimethyl-1-propan-2-yl-1,2,3,4,5,6,7,8,10a,10b-decahydrocyclohepta[e]inden-4-yl] butanoate has a molecular weight of 664.83 g/mol, XLogP of 5.24, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-6,7-diacetyloxy-2,3-di(butanoyloxy)-8-hydroxy-3a,5a,9-trimethyl-1-propan-2-yl-1,2,3,4,5,6,7,8,10a,10b-decahydrocyclohepta[e]inden-4-yl] butanoate is sourced from PubChem (CID 25135938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).