[(4R,7R,8R,9S,10S)-7,10-diacetyloxy-8,9-bis(methoxymethoxy)undec-1-en-5-yn-4-yl] prop-2-enoate

C22H32O10 — CID 102127495

IUPAC[(4R,7R,8R,9S,10S)-7,10-diacetyloxy-8,9-bis(methoxymethoxy)undec-1-en-5-yn-4-yl] prop-2-enoate
SMILESC=CC[C@H](C#C[C@@H](OC(C)=O)[C@@H](OCOC)[C@@H](OCOC)[C@H](C)OC(C)=O)OC(=O)C=C
InChIInChI=1S/C22H32O10/c1-8-10-18(32-20(25)9-2)11-12-19(31-17(5)24)22(29-14-27-7)21(28-13-26-6)15(3)30-16(4)23/h8-9,15,18-19,21-22H,1-2,10,13-14H2,3-7H3/t15-,18+,19+,21-,22+/m0/s1
InChIKeyPQKNGGDWUUVOKF-KMUCGFTESA-N
MW456.49 g/mol
LogP1.53
Rot. Bonds15

About [(4R,7R,8R,9S,10S)-7,10-diacetyloxy-8,9-bis(methoxymethoxy)undec-1-en-5-yn-4-yl] prop-2-enoate

[(4R,7R,8R,9S,10S)-7,10-diacetyloxy-8,9-bis(methoxymethoxy)undec-1-en-5-yn-4-yl] prop-2-enoate (PubChem CID 102127495) has the molecular formula C22H32O10 and a molecular weight of 456.49 g/mol. Its IUPAC name is [(4R,7R,8R,9S,10S)-7,10-diacetyloxy-8,9-bis(methoxymethoxy)undec-1-en-5-yn-4-yl] prop-2-enoate.

Molecular Properties

Compound Name[(4R,7R,8R,9S,10S)-7,10-diacetyloxy-8,9-bis(methoxymethoxy)undec-1-en-5-yn-4-yl] prop-2-enoate
PubChem CID102127495
Molecular FormulaC22H32O10
Molecular Weight456.49 g/mol
Exact Mass456.20
IUPAC Name[(4R,7R,8R,9S,10S)-7,10-diacetyloxy-8,9-bis(methoxymethoxy)undec-1-en-5-yn-4-yl] prop-2-enoate
SMILESC=CC[C@H](C#C[C@@H](OC(C)=O)[C@@H](OCOC)[C@@H](OCOC)[C@H](C)OC(C)=O)OC(=O)C=C
InChIInChI=1S/C22H32O10/c1-8-10-18(32-20(25)9-2)11-12-19(31-17(5)24)22(29-14-27-7)21(28-13-26-6)15(3)30-16(4)23/h8-9,15,18-19,21-22H,1-2,10,13-14H2,3-7H3/t15-,18+,19+,21-,22+/m0/s1
InChIKeyPQKNGGDWUUVOKF-KMUCGFTESA-N
XLogP1.53
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4R,7R,8R,9S,10S)-7,10-diacetyloxy-8,9-bis(methoxymethoxy)undec-1-en-5-yn-4-yl] prop-2-enoate?
The IUPAC name of [(4R,7R,8R,9S,10S)-7,10-diacetyloxy-8,9-bis(methoxymethoxy)undec-1-en-5-yn-4-yl] prop-2-enoate (CID 102127495) is [(4R,7R,8R,9S,10S)-7,10-diacetyloxy-8,9-bis(methoxymethoxy)undec-1-en-5-yn-4-yl] prop-2-enoate.
What is the SMILES notation for [(4R,7R,8R,9S,10S)-7,10-diacetyloxy-8,9-bis(methoxymethoxy)undec-1-en-5-yn-4-yl] prop-2-enoate?
The canonical SMILES for [(4R,7R,8R,9S,10S)-7,10-diacetyloxy-8,9-bis(methoxymethoxy)undec-1-en-5-yn-4-yl] prop-2-enoate is C=CC[C@H](C#C[C@@H](OC(C)=O)[C@@H](OCOC)[C@@H](OCOC)[C@H](C)OC(C)=O)OC(=O)C=C.
What is the InChIKey of [(4R,7R,8R,9S,10S)-7,10-diacetyloxy-8,9-bis(methoxymethoxy)undec-1-en-5-yn-4-yl] prop-2-enoate?
The InChIKey is PQKNGGDWUUVOKF-KMUCGFTESA-N. The full InChI is InChI=1S/C22H32O10/c1-8-10-18(32-20(25)9-2)11-12-19(31-17(5)24)22(29-14-27-7)21(28-13-26-6)15(3)30-16(4)23/h8-9,15,18-19,21-22H,1-2,10,13-14H2,3-7H3/t15-,18+,19+,21-,22+/m0/s1.
What are the key properties of [(4R,7R,8R,9S,10S)-7,10-diacetyloxy-8,9-bis(methoxymethoxy)undec-1-en-5-yn-4-yl] prop-2-enoate?
[(4R,7R,8R,9S,10S)-7,10-diacetyloxy-8,9-bis(methoxymethoxy)undec-1-en-5-yn-4-yl] prop-2-enoate has a molecular weight of 456.49 g/mol, XLogP of 1.53, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,7R,8R,9S,10S)-7,10-diacetyloxy-8,9-bis(methoxymethoxy)undec-1-en-5-yn-4-yl] prop-2-enoate is sourced from PubChem (CID 102127495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).