(4S,6S)-6-methoxy-7-[(2R,3S,6S)-6-[2-(methoxymethoxy)ethyl]-3-methyloxan-2-yl]hept-1-en-4-ol

C18H34O5 — CID 24813159

IUPAC(4S,6S)-6-methoxy-7-[(2R,3S,6S)-6-[2-(methoxymethoxy)ethyl]-3-methyloxan-2-yl]hept-1-en-4-ol
SMILESC=CC[C@H](O)C[C@@H](C[C@H]1O[C@H](CCOCOC)CC[C@@H]1C)OC
InChIInChI=1S/C18H34O5/c1-5-6-15(19)11-17(21-4)12-18-14(2)7-8-16(23-18)9-10-22-13-20-3/h5,14-19H,1,6-13H2,2-4H3/t14-,15-,16-,17-,18+/m0/s1
InChIKeyVVRWUCROZNGFME-KFGODFMUSA-N
MW330.47 g/mol
LogP2.91
Rot. Bonds12

About (4S,6S)-6-methoxy-7-[(2R,3S,6S)-6-[2-(methoxymethoxy)ethyl]-3-methyloxan-2-yl]hept-1-en-4-ol

(4S,6S)-6-methoxy-7-[(2R,3S,6S)-6-[2-(methoxymethoxy)ethyl]-3-methyloxan-2-yl]hept-1-en-4-ol (PubChem CID 24813159) has the molecular formula C18H34O5 and a molecular weight of 330.47 g/mol. Its IUPAC name is (4S,6S)-6-methoxy-7-[(2R,3S,6S)-6-[2-(methoxymethoxy)ethyl]-3-methyloxan-2-yl]hept-1-en-4-ol.

Molecular Properties

Compound Name(4S,6S)-6-methoxy-7-[(2R,3S,6S)-6-[2-(methoxymethoxy)ethyl]-3-methyloxan-2-yl]hept-1-en-4-ol
PubChem CID24813159
Molecular FormulaC18H34O5
Molecular Weight330.47 g/mol
Exact Mass330.24
IUPAC Name(4S,6S)-6-methoxy-7-[(2R,3S,6S)-6-[2-(methoxymethoxy)ethyl]-3-methyloxan-2-yl]hept-1-en-4-ol
SMILESC=CC[C@H](O)C[C@@H](C[C@H]1O[C@H](CCOCOC)CC[C@@H]1C)OC
InChIInChI=1S/C18H34O5/c1-5-6-15(19)11-17(21-4)12-18-14(2)7-8-16(23-18)9-10-22-13-20-3/h5,14-19H,1,6-13H2,2-4H3/t14-,15-,16-,17-,18+/m0/s1
InChIKeyVVRWUCROZNGFME-KFGODFMUSA-N
XLogP2.91
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,6S)-6-methoxy-7-[(2R,3S,6S)-6-[2-(methoxymethoxy)ethyl]-3-methyloxan-2-yl]hept-1-en-4-ol?
The IUPAC name of (4S,6S)-6-methoxy-7-[(2R,3S,6S)-6-[2-(methoxymethoxy)ethyl]-3-methyloxan-2-yl]hept-1-en-4-ol (CID 24813159) is (4S,6S)-6-methoxy-7-[(2R,3S,6S)-6-[2-(methoxymethoxy)ethyl]-3-methyloxan-2-yl]hept-1-en-4-ol.
What is the SMILES notation for (4S,6S)-6-methoxy-7-[(2R,3S,6S)-6-[2-(methoxymethoxy)ethyl]-3-methyloxan-2-yl]hept-1-en-4-ol?
The canonical SMILES for (4S,6S)-6-methoxy-7-[(2R,3S,6S)-6-[2-(methoxymethoxy)ethyl]-3-methyloxan-2-yl]hept-1-en-4-ol is C=CC[C@H](O)C[C@@H](C[C@H]1O[C@H](CCOCOC)CC[C@@H]1C)OC.
What is the InChIKey of (4S,6S)-6-methoxy-7-[(2R,3S,6S)-6-[2-(methoxymethoxy)ethyl]-3-methyloxan-2-yl]hept-1-en-4-ol?
The InChIKey is VVRWUCROZNGFME-KFGODFMUSA-N. The full InChI is InChI=1S/C18H34O5/c1-5-6-15(19)11-17(21-4)12-18-14(2)7-8-16(23-18)9-10-22-13-20-3/h5,14-19H,1,6-13H2,2-4H3/t14-,15-,16-,17-,18+/m0/s1.
What are the key properties of (4S,6S)-6-methoxy-7-[(2R,3S,6S)-6-[2-(methoxymethoxy)ethyl]-3-methyloxan-2-yl]hept-1-en-4-ol?
(4S,6S)-6-methoxy-7-[(2R,3S,6S)-6-[2-(methoxymethoxy)ethyl]-3-methyloxan-2-yl]hept-1-en-4-ol has a molecular weight of 330.47 g/mol, XLogP of 2.91, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-6-methoxy-7-[(2R,3S,6S)-6-[2-(methoxymethoxy)ethyl]-3-methyloxan-2-yl]hept-1-en-4-ol is sourced from PubChem (CID 24813159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).