[(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-4,9-diacetyloxy-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] 2-methylbutanoate

C29H42O9 — CID 90645375

IUPAC[(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-4,9-diacetyloxy-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)O[C@@H]1[C@H]2[C@@H]([C@@H](OC(C)=O)[C@@H](C)C(=O)[C@@]34C[C@H](C)[C@H](O)[C@]3(/C=C(\C)[C@H]1OC(C)=O)O4)C2(C)C
InChIInChI=1S/C29H42O9/c1-10-13(2)26(34)37-23-20-19(27(20,8)9)22(36-18(7)31)16(5)25(33)29-12-15(4)24(32)28(29,38-29)11-14(3)21(23)35-17(6)30/h11,13,15-16,19-24,32H,10,12H2,1-9H3/b14-11+/t13?,15-,16+,19-,20+,21+,22-,23+,24-,28-,29-/m0/s1
InChIKeyNBOOSGFCVGWEFX-FOZGGXQVSA-N
MW534.65 g/mol
LogP3.15
Rot. Bonds5

About [(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-4,9-diacetyloxy-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] 2-methylbutanoate

[(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-4,9-diacetyloxy-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] 2-methylbutanoate (PubChem CID 90645375) has the molecular formula C29H42O9 and a molecular weight of 534.65 g/mol. Its IUPAC name is [(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-4,9-diacetyloxy-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] 2-methylbutanoate.

Molecular Properties

Compound Name[(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-4,9-diacetyloxy-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] 2-methylbutanoate
PubChem CID90645375
Molecular FormulaC29H42O9
Molecular Weight534.65 g/mol
Exact Mass534.28
IUPAC Name[(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-4,9-diacetyloxy-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)O[C@@H]1[C@H]2[C@@H]([C@@H](OC(C)=O)[C@@H](C)C(=O)[C@@]34C[C@H](C)[C@H](O)[C@]3(/C=C(\C)[C@H]1OC(C)=O)O4)C2(C)C
InChIInChI=1S/C29H42O9/c1-10-13(2)26(34)37-23-20-19(27(20,8)9)22(36-18(7)31)16(5)25(33)29-12-15(4)24(32)28(29,38-29)11-14(3)21(23)35-17(6)30/h11,13,15-16,19-24,32H,10,12H2,1-9H3/b14-11+/t13?,15-,16+,19-,20+,21+,22-,23+,24-,28-,29-/m0/s1
InChIKeyNBOOSGFCVGWEFX-FOZGGXQVSA-N
XLogP3.15
TPSA128.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.65
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-4,9-diacetyloxy-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] 2-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-4,9-diacetyloxy-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] 2-methylbutanoate?
The IUPAC name of [(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-4,9-diacetyloxy-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] 2-methylbutanoate (CID 90645375) is [(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-4,9-diacetyloxy-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] 2-methylbutanoate.
What is the SMILES notation for [(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-4,9-diacetyloxy-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] 2-methylbutanoate?
The canonical SMILES for [(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-4,9-diacetyloxy-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] 2-methylbutanoate is CCC(C)C(=O)O[C@@H]1[C@H]2[C@@H]([C@@H](OC(C)=O)[C@@H](C)C(=O)[C@@]34C[C@H](C)[C@H](O)[C@]3(/C=C(\C)[C@H]1OC(C)=O)O4)C2(C)C.
What is the InChIKey of [(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-4,9-diacetyloxy-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] 2-methylbutanoate?
The InChIKey is NBOOSGFCVGWEFX-FOZGGXQVSA-N. The full InChI is InChI=1S/C29H42O9/c1-10-13(2)26(34)37-23-20-19(27(20,8)9)22(36-18(7)31)16(5)25(33)29-12-15(4)24(32)28(29,38-29)11-14(3)21(23)35-17(6)30/h11,13,15-16,19-24,32H,10,12H2,1-9H3/b14-11+/t13?,15-,16+,19-,20+,21+,22-,23+,24-,28-,29-/m0/s1.
What are the key properties of [(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-4,9-diacetyloxy-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] 2-methylbutanoate?
[(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-4,9-diacetyloxy-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] 2-methylbutanoate has a molecular weight of 534.65 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-4,9-diacetyloxy-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] 2-methylbutanoate is sourced from PubChem (CID 90645375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).