(E,6S,7S)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6,7-bis(methoxymethoxy)-4,4-dimethylhept-2-enal

C18H32O7 — CID 15385956

IUPAC(E,6S,7S)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6,7-bis(methoxymethoxy)-4,4-dimethylhept-2-enal
SMILESCOCO[C@@H]([C@H](CC(C)(C)/C=C/C=O)OCOC)[C@H]1COC(C)(C)O1
InChIInChI=1S/C18H32O7/c1-17(2,8-7-9-19)10-14(22-12-20-5)16(23-13-21-6)15-11-24-18(3,4)25-15/h7-9,14-16H,10-13H2,1-6H3/b8-7+/t14-,15+,16-/m0/s1
InChIKeyMBCWFIDAZAJHHB-ZCZKIAQZSA-N
MW360.45 g/mol
LogP2.29
Rot. Bonds12

About (E,6S,7S)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6,7-bis(methoxymethoxy)-4,4-dimethylhept-2-enal

(E,6S,7S)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6,7-bis(methoxymethoxy)-4,4-dimethylhept-2-enal (PubChem CID 15385956) has the molecular formula C18H32O7 and a molecular weight of 360.45 g/mol. Its IUPAC name is (E,6S,7S)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6,7-bis(methoxymethoxy)-4,4-dimethylhept-2-enal.

Molecular Properties

Compound Name(E,6S,7S)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6,7-bis(methoxymethoxy)-4,4-dimethylhept-2-enal
PubChem CID15385956
Molecular FormulaC18H32O7
Molecular Weight360.45 g/mol
Exact Mass360.21
IUPAC Name(E,6S,7S)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6,7-bis(methoxymethoxy)-4,4-dimethylhept-2-enal
SMILESCOCO[C@@H]([C@H](CC(C)(C)/C=C/C=O)OCOC)[C@H]1COC(C)(C)O1
InChIInChI=1S/C18H32O7/c1-17(2,8-7-9-19)10-14(22-12-20-5)16(23-13-21-6)15-11-24-18(3,4)25-15/h7-9,14-16H,10-13H2,1-6H3/b8-7+/t14-,15+,16-/m0/s1
InChIKeyMBCWFIDAZAJHHB-ZCZKIAQZSA-N
XLogP2.29
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,6S,7S)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6,7-bis(methoxymethoxy)-4,4-dimethylhept-2-enal?
The IUPAC name of (E,6S,7S)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6,7-bis(methoxymethoxy)-4,4-dimethylhept-2-enal (CID 15385956) is (E,6S,7S)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6,7-bis(methoxymethoxy)-4,4-dimethylhept-2-enal.
What is the SMILES notation for (E,6S,7S)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6,7-bis(methoxymethoxy)-4,4-dimethylhept-2-enal?
The canonical SMILES for (E,6S,7S)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6,7-bis(methoxymethoxy)-4,4-dimethylhept-2-enal is COCO[C@@H]([C@H](CC(C)(C)/C=C/C=O)OCOC)[C@H]1COC(C)(C)O1.
What is the InChIKey of (E,6S,7S)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6,7-bis(methoxymethoxy)-4,4-dimethylhept-2-enal?
The InChIKey is MBCWFIDAZAJHHB-ZCZKIAQZSA-N. The full InChI is InChI=1S/C18H32O7/c1-17(2,8-7-9-19)10-14(22-12-20-5)16(23-13-21-6)15-11-24-18(3,4)25-15/h7-9,14-16H,10-13H2,1-6H3/b8-7+/t14-,15+,16-/m0/s1.
What are the key properties of (E,6S,7S)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6,7-bis(methoxymethoxy)-4,4-dimethylhept-2-enal?
(E,6S,7S)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6,7-bis(methoxymethoxy)-4,4-dimethylhept-2-enal has a molecular weight of 360.45 g/mol, XLogP of 2.29, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6S,7S)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6,7-bis(methoxymethoxy)-4,4-dimethylhept-2-enal is sourced from PubChem (CID 15385956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).