(4S,6S,8S)-8-methoxy-9-[(2R,3S,6S)-6-[2-(methoxymethoxy)ethyl]-3-methyloxan-2-yl]non-1-ene-4,6-diol

C20H38O6 — CID 24813161

IUPAC(4S,6S,8S)-8-methoxy-9-[(2R,3S,6S)-6-[2-(methoxymethoxy)ethyl]-3-methyloxan-2-yl]non-1-ene-4,6-diol
SMILESC=CC[C@H](O)C[C@H](O)C[C@@H](C[C@H]1O[C@H](CCOCOC)CC[C@@H]1C)OC
InChIInChI=1S/C20H38O6/c1-5-6-16(21)11-17(22)12-19(24-4)13-20-15(2)7-8-18(26-20)9-10-25-14-23-3/h5,15-22H,1,6-14H2,2-4H3/t15-,16-,17-,18-,19-,20+/m0/s1
InChIKeySIRQHVWYZSNIKN-RPZLJYRGSA-N
MW374.52 g/mol
LogP2.66
Rot. Bonds14

About (4S,6S,8S)-8-methoxy-9-[(2R,3S,6S)-6-[2-(methoxymethoxy)ethyl]-3-methyloxan-2-yl]non-1-ene-4,6-diol

(4S,6S,8S)-8-methoxy-9-[(2R,3S,6S)-6-[2-(methoxymethoxy)ethyl]-3-methyloxan-2-yl]non-1-ene-4,6-diol (PubChem CID 24813161) has the molecular formula C20H38O6 and a molecular weight of 374.52 g/mol. Its IUPAC name is (4S,6S,8S)-8-methoxy-9-[(2R,3S,6S)-6-[2-(methoxymethoxy)ethyl]-3-methyloxan-2-yl]non-1-ene-4,6-diol.

Molecular Properties

Compound Name(4S,6S,8S)-8-methoxy-9-[(2R,3S,6S)-6-[2-(methoxymethoxy)ethyl]-3-methyloxan-2-yl]non-1-ene-4,6-diol
PubChem CID24813161
Molecular FormulaC20H38O6
Molecular Weight374.52 g/mol
Exact Mass374.27
IUPAC Name(4S,6S,8S)-8-methoxy-9-[(2R,3S,6S)-6-[2-(methoxymethoxy)ethyl]-3-methyloxan-2-yl]non-1-ene-4,6-diol
SMILESC=CC[C@H](O)C[C@H](O)C[C@@H](C[C@H]1O[C@H](CCOCOC)CC[C@@H]1C)OC
InChIInChI=1S/C20H38O6/c1-5-6-16(21)11-17(22)12-19(24-4)13-20-15(2)7-8-18(26-20)9-10-25-14-23-3/h5,15-22H,1,6-14H2,2-4H3/t15-,16-,17-,18-,19-,20+/m0/s1
InChIKeySIRQHVWYZSNIKN-RPZLJYRGSA-N
XLogP2.66
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.52
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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,8S)-8-methoxy-9-[(2R,3S,6S)-6-[2-(methoxymethoxy)ethyl]-3-methyloxan-2-yl]non-1-ene-4,6-diol?
The IUPAC name of (4S,6S,8S)-8-methoxy-9-[(2R,3S,6S)-6-[2-(methoxymethoxy)ethyl]-3-methyloxan-2-yl]non-1-ene-4,6-diol (CID 24813161) is (4S,6S,8S)-8-methoxy-9-[(2R,3S,6S)-6-[2-(methoxymethoxy)ethyl]-3-methyloxan-2-yl]non-1-ene-4,6-diol.
What is the SMILES notation for (4S,6S,8S)-8-methoxy-9-[(2R,3S,6S)-6-[2-(methoxymethoxy)ethyl]-3-methyloxan-2-yl]non-1-ene-4,6-diol?
The canonical SMILES for (4S,6S,8S)-8-methoxy-9-[(2R,3S,6S)-6-[2-(methoxymethoxy)ethyl]-3-methyloxan-2-yl]non-1-ene-4,6-diol is C=CC[C@H](O)C[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,8S)-8-methoxy-9-[(2R,3S,6S)-6-[2-(methoxymethoxy)ethyl]-3-methyloxan-2-yl]non-1-ene-4,6-diol?
The InChIKey is SIRQHVWYZSNIKN-RPZLJYRGSA-N. The full InChI is InChI=1S/C20H38O6/c1-5-6-16(21)11-17(22)12-19(24-4)13-20-15(2)7-8-18(26-20)9-10-25-14-23-3/h5,15-22H,1,6-14H2,2-4H3/t15-,16-,17-,18-,19-,20+/m0/s1.
What are the key properties of (4S,6S,8S)-8-methoxy-9-[(2R,3S,6S)-6-[2-(methoxymethoxy)ethyl]-3-methyloxan-2-yl]non-1-ene-4,6-diol?
(4S,6S,8S)-8-methoxy-9-[(2R,3S,6S)-6-[2-(methoxymethoxy)ethyl]-3-methyloxan-2-yl]non-1-ene-4,6-diol has a molecular weight of 374.52 g/mol, XLogP of 2.66, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S,8S)-8-methoxy-9-[(2R,3S,6S)-6-[2-(methoxymethoxy)ethyl]-3-methyloxan-2-yl]non-1-ene-4,6-diol is sourced from PubChem (CID 24813161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).