[(1R,3R,4R,5R,7S,8R,9R,10Z,12S,13S,14S)-4,13-diacetyloxy-10-formyl-8-methoxy-3,6,6,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] (Z)-2-methylbut-2-enoate

C30H40O10 — CID 90645364

IUPAC[(1R,3R,4R,5R,7S,8R,9R,10Z,12S,13S,14S)-4,13-diacetyloxy-10-formyl-8-methoxy-3,6,6,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@@H]1/C(C=O)=C/[C@@]23O[C@@]2(C[C@H](C)[C@@H]3OC(C)=O)C(=O)[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]([C@H]1OC)C2(C)C
InChIInChI=1S/C30H40O10/c1-10-14(2)27(35)39-23-19(13-31)12-30-26(38-18(6)33)15(3)11-29(30,40-30)25(34)16(4)22(37-17(5)32)20-21(24(23)36-9)28(20,7)8/h10,12-13,15-16,20-24,26H,11H2,1-9H3/b14-10-,19-12+/t15-,16+,20-,21+,22-,23+,24+,26-,29-,30-/m0/s1
InChIKeyXDVSJAWSJDNBBA-PAFBSFPRSA-N
MW560.64 g/mol
LogP2.91
Rot. Bonds6

About [(1R,3R,4R,5R,7S,8R,9R,10Z,12S,13S,14S)-4,13-diacetyloxy-10-formyl-8-methoxy-3,6,6,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] (Z)-2-methylbut-2-enoate

[(1R,3R,4R,5R,7S,8R,9R,10Z,12S,13S,14S)-4,13-diacetyloxy-10-formyl-8-methoxy-3,6,6,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] (Z)-2-methylbut-2-enoate (PubChem CID 90645364) has the molecular formula C30H40O10 and a molecular weight of 560.64 g/mol. Its IUPAC name is [(1R,3R,4R,5R,7S,8R,9R,10Z,12S,13S,14S)-4,13-diacetyloxy-10-formyl-8-methoxy-3,6,6,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1R,3R,4R,5R,7S,8R,9R,10Z,12S,13S,14S)-4,13-diacetyloxy-10-formyl-8-methoxy-3,6,6,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] (Z)-2-methylbut-2-enoate
PubChem CID90645364
Molecular FormulaC30H40O10
Molecular Weight560.64 g/mol
Exact Mass560.26
IUPAC Name[(1R,3R,4R,5R,7S,8R,9R,10Z,12S,13S,14S)-4,13-diacetyloxy-10-formyl-8-methoxy-3,6,6,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@@H]1/C(C=O)=C/[C@@]23O[C@@]2(C[C@H](C)[C@@H]3OC(C)=O)C(=O)[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]([C@H]1OC)C2(C)C
InChIInChI=1S/C30H40O10/c1-10-14(2)27(35)39-23-19(13-31)12-30-26(38-18(6)33)15(3)11-29(30,40-30)25(34)16(4)22(37-17(5)32)20-21(24(23)36-9)28(20,7)8/h10,12-13,15-16,20-24,26H,11H2,1-9H3/b14-10-,19-12+/t15-,16+,20-,21+,22-,23+,24+,26-,29-,30-/m0/s1
InChIKeyXDVSJAWSJDNBBA-PAFBSFPRSA-N
XLogP2.91
TPSA134.80 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.64
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1R,3R,4R,5R,7S,8R,9R,10Z,12S,13S,14S)-4,13-diacetyloxy-10-formyl-8-methoxy-3,6,6,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] (Z)-2-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4R,5R,7S,8R,9R,10Z,12S,13S,14S)-4,13-diacetyloxy-10-formyl-8-methoxy-3,6,6,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(1R,3R,4R,5R,7S,8R,9R,10Z,12S,13S,14S)-4,13-diacetyloxy-10-formyl-8-methoxy-3,6,6,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] (Z)-2-methylbut-2-enoate (CID 90645364) is [(1R,3R,4R,5R,7S,8R,9R,10Z,12S,13S,14S)-4,13-diacetyloxy-10-formyl-8-methoxy-3,6,6,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(1R,3R,4R,5R,7S,8R,9R,10Z,12S,13S,14S)-4,13-diacetyloxy-10-formyl-8-methoxy-3,6,6,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(1R,3R,4R,5R,7S,8R,9R,10Z,12S,13S,14S)-4,13-diacetyloxy-10-formyl-8-methoxy-3,6,6,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)O[C@@H]1/C(C=O)=C/[C@@]23O[C@@]2(C[C@H](C)[C@@H]3OC(C)=O)C(=O)[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]([C@H]1OC)C2(C)C.
What is the InChIKey of [(1R,3R,4R,5R,7S,8R,9R,10Z,12S,13S,14S)-4,13-diacetyloxy-10-formyl-8-methoxy-3,6,6,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is XDVSJAWSJDNBBA-PAFBSFPRSA-N. The full InChI is InChI=1S/C30H40O10/c1-10-14(2)27(35)39-23-19(13-31)12-30-26(38-18(6)33)15(3)11-29(30,40-30)25(34)16(4)22(37-17(5)32)20-21(24(23)36-9)28(20,7)8/h10,12-13,15-16,20-24,26H,11H2,1-9H3/b14-10-,19-12+/t15-,16+,20-,21+,22-,23+,24+,26-,29-,30-/m0/s1.
What are the key properties of [(1R,3R,4R,5R,7S,8R,9R,10Z,12S,13S,14S)-4,13-diacetyloxy-10-formyl-8-methoxy-3,6,6,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] (Z)-2-methylbut-2-enoate?
[(1R,3R,4R,5R,7S,8R,9R,10Z,12S,13S,14S)-4,13-diacetyloxy-10-formyl-8-methoxy-3,6,6,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 560.64 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,4R,5R,7S,8R,9R,10Z,12S,13S,14S)-4,13-diacetyloxy-10-formyl-8-methoxy-3,6,6,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 90645364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).