(Z,6R)-6-[(1S,5R,7R,10S,11S,13S)-7-acetyloxy-13-hydroxy-1,6,6,10-tetramethyl-14-methylidene-18-oxatetracyclo[11.4.1.02,11.05,10]octadec-2-en-15-yl]-2-methylhept-2-enoic acid

C32H48O6 — CID 122210681

IUPAC(Z,6R)-6-[(1S,5R,7R,10S,11S,13S)-7-acetyloxy-13-hydroxy-1,6,6,10-tetramethyl-14-methylidene-18-oxatetracyclo[11.4.1.02,11.05,10]octadec-2-en-15-yl]-2-methylhept-2-enoic acid
SMILESC=C1C([C@H](C)CC/C=C(/C)C(=O)O)CC[C@]2(C)O[C@@]1(O)C[C@@H]1C2=CC[C@H]2C(C)(C)[C@H](OC(C)=O)CC[C@]12C
InChIInChI=1S/C32H48O6/c1-19(10-9-11-20(2)28(34)35)23-14-17-31(8)24-12-13-26-29(5,6)27(37-22(4)33)15-16-30(26,7)25(24)18-32(36,38-31)21(23)3/h11-12,19,23,25-27,36H,3,9-10,13-18H2,1-2,4-8H3,(H,34,35)/b20-11-/t19-,23?,25-,26+,27-,30-,31+,32+/m1/s1
InChIKeyBTAHIRHFQVBZOY-VJMBYTCXSA-N
MW528.73 g/mol
LogP6.59
Rot. Bonds6

About (Z,6R)-6-[(1S,5R,7R,10S,11S,13S)-7-acetyloxy-13-hydroxy-1,6,6,10-tetramethyl-14-methylidene-18-oxatetracyclo[11.4.1.02,11.05,10]octadec-2-en-15-yl]-2-methylhept-2-enoic acid

(Z,6R)-6-[(1S,5R,7R,10S,11S,13S)-7-acetyloxy-13-hydroxy-1,6,6,10-tetramethyl-14-methylidene-18-oxatetracyclo[11.4.1.02,11.05,10]octadec-2-en-15-yl]-2-methylhept-2-enoic acid (PubChem CID 122210681) has the molecular formula C32H48O6 and a molecular weight of 528.73 g/mol. Its IUPAC name is (Z,6R)-6-[(1S,5R,7R,10S,11S,13S)-7-acetyloxy-13-hydroxy-1,6,6,10-tetramethyl-14-methylidene-18-oxatetracyclo[11.4.1.02,11.05,10]octadec-2-en-15-yl]-2-methylhept-2-enoic acid.

Molecular Properties

Compound Name(Z,6R)-6-[(1S,5R,7R,10S,11S,13S)-7-acetyloxy-13-hydroxy-1,6,6,10-tetramethyl-14-methylidene-18-oxatetracyclo[11.4.1.02,11.05,10]octadec-2-en-15-yl]-2-methylhept-2-enoic acid
PubChem CID122210681
Molecular FormulaC32H48O6
Molecular Weight528.73 g/mol
Exact Mass528.35
IUPAC Name(Z,6R)-6-[(1S,5R,7R,10S,11S,13S)-7-acetyloxy-13-hydroxy-1,6,6,10-tetramethyl-14-methylidene-18-oxatetracyclo[11.4.1.02,11.05,10]octadec-2-en-15-yl]-2-methylhept-2-enoic acid
SMILESC=C1C([C@H](C)CC/C=C(/C)C(=O)O)CC[C@]2(C)O[C@@]1(O)C[C@@H]1C2=CC[C@H]2C(C)(C)[C@H](OC(C)=O)CC[C@]12C
InChIInChI=1S/C32H48O6/c1-19(10-9-11-20(2)28(34)35)23-14-17-31(8)24-12-13-26-29(5,6)27(37-22(4)33)15-16-30(26,7)25(24)18-32(36,38-31)21(23)3/h11-12,19,23,25-27,36H,3,9-10,13-18H2,1-2,4-8H3,(H,34,35)/b20-11-/t19-,23?,25-,26+,27-,30-,31+,32+/m1/s1
InChIKeyBTAHIRHFQVBZOY-VJMBYTCXSA-N
XLogP6.59
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.73
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z,6R)-6-[(1S,5R,7R,10S,11S,13S)-7-acetyloxy-13-hydroxy-1,6,6,10-tetramethyl-14-methylidene-18-oxatetracyclo[11.4.1.02,11.05,10]octadec-2-en-15-yl]-2-methylhept-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z,6R)-6-[(1S,5R,7R,10S,11S,13S)-7-acetyloxy-13-hydroxy-1,6,6,10-tetramethyl-14-methylidene-18-oxatetracyclo[11.4.1.02,11.05,10]octadec-2-en-15-yl]-2-methylhept-2-enoic acid?
The IUPAC name of (Z,6R)-6-[(1S,5R,7R,10S,11S,13S)-7-acetyloxy-13-hydroxy-1,6,6,10-tetramethyl-14-methylidene-18-oxatetracyclo[11.4.1.02,11.05,10]octadec-2-en-15-yl]-2-methylhept-2-enoic acid (CID 122210681) is (Z,6R)-6-[(1S,5R,7R,10S,11S,13S)-7-acetyloxy-13-hydroxy-1,6,6,10-tetramethyl-14-methylidene-18-oxatetracyclo[11.4.1.02,11.05,10]octadec-2-en-15-yl]-2-methylhept-2-enoic acid.
What is the SMILES notation for (Z,6R)-6-[(1S,5R,7R,10S,11S,13S)-7-acetyloxy-13-hydroxy-1,6,6,10-tetramethyl-14-methylidene-18-oxatetracyclo[11.4.1.02,11.05,10]octadec-2-en-15-yl]-2-methylhept-2-enoic acid?
The canonical SMILES for (Z,6R)-6-[(1S,5R,7R,10S,11S,13S)-7-acetyloxy-13-hydroxy-1,6,6,10-tetramethyl-14-methylidene-18-oxatetracyclo[11.4.1.02,11.05,10]octadec-2-en-15-yl]-2-methylhept-2-enoic acid is C=C1C([C@H](C)CC/C=C(/C)C(=O)O)CC[C@]2(C)O[C@@]1(O)C[C@@H]1C2=CC[C@H]2C(C)(C)[C@H](OC(C)=O)CC[C@]12C.
What is the InChIKey of (Z,6R)-6-[(1S,5R,7R,10S,11S,13S)-7-acetyloxy-13-hydroxy-1,6,6,10-tetramethyl-14-methylidene-18-oxatetracyclo[11.4.1.02,11.05,10]octadec-2-en-15-yl]-2-methylhept-2-enoic acid?
The InChIKey is BTAHIRHFQVBZOY-VJMBYTCXSA-N. The full InChI is InChI=1S/C32H48O6/c1-19(10-9-11-20(2)28(34)35)23-14-17-31(8)24-12-13-26-29(5,6)27(37-22(4)33)15-16-30(26,7)25(24)18-32(36,38-31)21(23)3/h11-12,19,23,25-27,36H,3,9-10,13-18H2,1-2,4-8H3,(H,34,35)/b20-11-/t19-,23?,25-,26+,27-,30-,31+,32+/m1/s1.
What are the key properties of (Z,6R)-6-[(1S,5R,7R,10S,11S,13S)-7-acetyloxy-13-hydroxy-1,6,6,10-tetramethyl-14-methylidene-18-oxatetracyclo[11.4.1.02,11.05,10]octadec-2-en-15-yl]-2-methylhept-2-enoic acid?
(Z,6R)-6-[(1S,5R,7R,10S,11S,13S)-7-acetyloxy-13-hydroxy-1,6,6,10-tetramethyl-14-methylidene-18-oxatetracyclo[11.4.1.02,11.05,10]octadec-2-en-15-yl]-2-methylhept-2-enoic acid has a molecular weight of 528.73 g/mol, XLogP of 6.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,6R)-6-[(1S,5R,7R,10S,11S,13S)-7-acetyloxy-13-hydroxy-1,6,6,10-tetramethyl-14-methylidene-18-oxatetracyclo[11.4.1.02,11.05,10]octadec-2-en-15-yl]-2-methylhept-2-enoic acid is sourced from PubChem (CID 122210681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).