(4R,6R)-7-[2-methoxy-3,6-bis(methoxymethoxy)-5-nitrophenyl]-6-methylhept-1-en-4-ol

C19H29NO8 — CID 11463702

IUPAC(4R,6R)-7-[2-methoxy-3,6-bis(methoxymethoxy)-5-nitrophenyl]-6-methylhept-1-en-4-ol
SMILESC=CC[C@@H](O)C[C@H](C)Cc1c(OC)c(OCOC)cc([N+](=O)[O-])c1OCOC
InChIInChI=1S/C19H29NO8/c1-6-7-14(21)8-13(2)9-15-18(28-12-25-4)16(20(22)23)10-17(19(15)26-5)27-11-24-3/h6,10,13-14,21H,1,7-9,11-12H2,2-5H3/t13-,14+/m0/s1
InChIKeyBKPZMKSWTRWWPI-UONOGXRCSA-N
MW399.44 g/mol
LogP3.07
Rot. Bonds14

About (4R,6R)-7-[2-methoxy-3,6-bis(methoxymethoxy)-5-nitrophenyl]-6-methylhept-1-en-4-ol

(4R,6R)-7-[2-methoxy-3,6-bis(methoxymethoxy)-5-nitrophenyl]-6-methylhept-1-en-4-ol (PubChem CID 11463702) has the molecular formula C19H29NO8 and a molecular weight of 399.44 g/mol. Its IUPAC name is (4R,6R)-7-[2-methoxy-3,6-bis(methoxymethoxy)-5-nitrophenyl]-6-methylhept-1-en-4-ol.

Molecular Properties

Compound Name(4R,6R)-7-[2-methoxy-3,6-bis(methoxymethoxy)-5-nitrophenyl]-6-methylhept-1-en-4-ol
PubChem CID11463702
Molecular FormulaC19H29NO8
Molecular Weight399.44 g/mol
Exact Mass399.19
IUPAC Name(4R,6R)-7-[2-methoxy-3,6-bis(methoxymethoxy)-5-nitrophenyl]-6-methylhept-1-en-4-ol
SMILESC=CC[C@@H](O)C[C@H](C)Cc1c(OC)c(OCOC)cc([N+](=O)[O-])c1OCOC
InChIInChI=1S/C19H29NO8/c1-6-7-14(21)8-13(2)9-15-18(28-12-25-4)16(20(22)23)10-17(19(15)26-5)27-11-24-3/h6,10,13-14,21H,1,7-9,11-12H2,2-5H3/t13-,14+/m0/s1
InChIKeyBKPZMKSWTRWWPI-UONOGXRCSA-N
XLogP3.07
TPSA109.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,6R)-7-[2-methoxy-3,6-bis(methoxymethoxy)-5-nitrophenyl]-6-methylhept-1-en-4-ol?
The IUPAC name of (4R,6R)-7-[2-methoxy-3,6-bis(methoxymethoxy)-5-nitrophenyl]-6-methylhept-1-en-4-ol (CID 11463702) is (4R,6R)-7-[2-methoxy-3,6-bis(methoxymethoxy)-5-nitrophenyl]-6-methylhept-1-en-4-ol.
What is the SMILES notation for (4R,6R)-7-[2-methoxy-3,6-bis(methoxymethoxy)-5-nitrophenyl]-6-methylhept-1-en-4-ol?
The canonical SMILES for (4R,6R)-7-[2-methoxy-3,6-bis(methoxymethoxy)-5-nitrophenyl]-6-methylhept-1-en-4-ol is C=CC[C@@H](O)C[C@H](C)Cc1c(OC)c(OCOC)cc([N+](=O)[O-])c1OCOC.
What is the InChIKey of (4R,6R)-7-[2-methoxy-3,6-bis(methoxymethoxy)-5-nitrophenyl]-6-methylhept-1-en-4-ol?
The InChIKey is BKPZMKSWTRWWPI-UONOGXRCSA-N. The full InChI is InChI=1S/C19H29NO8/c1-6-7-14(21)8-13(2)9-15-18(28-12-25-4)16(20(22)23)10-17(19(15)26-5)27-11-24-3/h6,10,13-14,21H,1,7-9,11-12H2,2-5H3/t13-,14+/m0/s1.
What are the key properties of (4R,6R)-7-[2-methoxy-3,6-bis(methoxymethoxy)-5-nitrophenyl]-6-methylhept-1-en-4-ol?
(4R,6R)-7-[2-methoxy-3,6-bis(methoxymethoxy)-5-nitrophenyl]-6-methylhept-1-en-4-ol has a molecular weight of 399.44 g/mol, XLogP of 3.07, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R)-7-[2-methoxy-3,6-bis(methoxymethoxy)-5-nitrophenyl]-6-methylhept-1-en-4-ol is sourced from PubChem (CID 11463702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).