(3S,7S,8Z,10S,11R)-11-methoxy-3,10-dimethyl-7-phenylmethoxy-1,5-dioxacyclododec-8-ene-2,6-dione

C20H26O6 — CID 16758284

IUPAC(3S,7S,8Z,10S,11R)-11-methoxy-3,10-dimethyl-7-phenylmethoxy-1,5-dioxacyclododec-8-ene-2,6-dione
SMILESCO[C@H]1COC(=O)[C@@H](C)COC(=O)[C@@H](OCc2ccccc2)/C=C\[C@@H]1C
InChIInChI=1S/C20H26O6/c1-14-9-10-17(24-12-16-7-5-4-6-8-16)20(22)25-11-15(2)19(21)26-13-18(14)23-3/h4-10,14-15,17-18H,11-13H2,1-3H3/b10-9-/t14-,15-,17-,18-/m0/s1
InChIKeyNULFXNYRJYPFQC-ZUQHXKQRSA-N
MW362.42 g/mol
LogP2.52
Rot. Bonds4

About (3S,7S,8Z,10S,11R)-11-methoxy-3,10-dimethyl-7-phenylmethoxy-1,5-dioxacyclododec-8-ene-2,6-dione

(3S,7S,8Z,10S,11R)-11-methoxy-3,10-dimethyl-7-phenylmethoxy-1,5-dioxacyclododec-8-ene-2,6-dione (PubChem CID 16758284) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is (3S,7S,8Z,10S,11R)-11-methoxy-3,10-dimethyl-7-phenylmethoxy-1,5-dioxacyclododec-8-ene-2,6-dione.

Molecular Properties

Compound Name(3S,7S,8Z,10S,11R)-11-methoxy-3,10-dimethyl-7-phenylmethoxy-1,5-dioxacyclododec-8-ene-2,6-dione
PubChem CID16758284
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Name(3S,7S,8Z,10S,11R)-11-methoxy-3,10-dimethyl-7-phenylmethoxy-1,5-dioxacyclododec-8-ene-2,6-dione
SMILESCO[C@H]1COC(=O)[C@@H](C)COC(=O)[C@@H](OCc2ccccc2)/C=C\[C@@H]1C
InChIInChI=1S/C20H26O6/c1-14-9-10-17(24-12-16-7-5-4-6-8-16)20(22)25-11-15(2)19(21)26-13-18(14)23-3/h4-10,14-15,17-18H,11-13H2,1-3H3/b10-9-/t14-,15-,17-,18-/m0/s1
InChIKeyNULFXNYRJYPFQC-ZUQHXKQRSA-N
XLogP2.52
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,7S,8Z,10S,11R)-11-methoxy-3,10-dimethyl-7-phenylmethoxy-1,5-dioxacyclododec-8-ene-2,6-dione?
The IUPAC name of (3S,7S,8Z,10S,11R)-11-methoxy-3,10-dimethyl-7-phenylmethoxy-1,5-dioxacyclododec-8-ene-2,6-dione (CID 16758284) is (3S,7S,8Z,10S,11R)-11-methoxy-3,10-dimethyl-7-phenylmethoxy-1,5-dioxacyclododec-8-ene-2,6-dione.
What is the SMILES notation for (3S,7S,8Z,10S,11R)-11-methoxy-3,10-dimethyl-7-phenylmethoxy-1,5-dioxacyclododec-8-ene-2,6-dione?
The canonical SMILES for (3S,7S,8Z,10S,11R)-11-methoxy-3,10-dimethyl-7-phenylmethoxy-1,5-dioxacyclododec-8-ene-2,6-dione is CO[C@H]1COC(=O)[C@@H](C)COC(=O)[C@@H](OCc2ccccc2)/C=C\[C@@H]1C.
What is the InChIKey of (3S,7S,8Z,10S,11R)-11-methoxy-3,10-dimethyl-7-phenylmethoxy-1,5-dioxacyclododec-8-ene-2,6-dione?
The InChIKey is NULFXNYRJYPFQC-ZUQHXKQRSA-N. The full InChI is InChI=1S/C20H26O6/c1-14-9-10-17(24-12-16-7-5-4-6-8-16)20(22)25-11-15(2)19(21)26-13-18(14)23-3/h4-10,14-15,17-18H,11-13H2,1-3H3/b10-9-/t14-,15-,17-,18-/m0/s1.
What are the key properties of (3S,7S,8Z,10S,11R)-11-methoxy-3,10-dimethyl-7-phenylmethoxy-1,5-dioxacyclododec-8-ene-2,6-dione?
(3S,7S,8Z,10S,11R)-11-methoxy-3,10-dimethyl-7-phenylmethoxy-1,5-dioxacyclododec-8-ene-2,6-dione has a molecular weight of 362.42 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S,8Z,10S,11R)-11-methoxy-3,10-dimethyl-7-phenylmethoxy-1,5-dioxacyclododec-8-ene-2,6-dione is sourced from PubChem (CID 16758284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).