(2R,3S,4S,6R,7R,14R)-6-hydroxy-3-(methoxymethoxy)-2,4,7,14-tetramethyl-4-[(E)-2-(4-methyl-1,3-dioxetan-2-yl)ethenyl]tricyclo[5.4.3.01,8]tetradecan-9-one

C25H40O6 — CID 89245588

IUPAC(2R,3S,4S,6R,7R,14R)-6-hydroxy-3-(methoxymethoxy)-2,4,7,14-tetramethyl-4-[(E)-2-(4-methyl-1,3-dioxetan-2-yl)ethenyl]tricyclo[5.4.3.01,8]tetradecan-9-one
SMILESCOCO[C@H]1[C@H](C)C23CCC(=O)C2[C@@](C)([C@H](C)CC3)[C@H](O)C[C@@]1(C)/C=C/C1OC(C)O1
InChIInChI=1S/C25H40O6/c1-15-7-11-25-12-8-18(26)21(25)24(15,5)19(27)13-23(4,10-9-20-30-17(3)31-20)22(16(25)2)29-14-28-6/h9-10,15-17,19-22,27H,7-8,11-14H2,1-6H3/b10-9+/t15-,16+,17?,19-,20?,21?,22+,23-,24+,25?/m1/s1
InChIKeyNEPJDZAHHPISSS-XQZYQVNSSA-N
MW436.59 g/mol
LogP4.06
Rot. Bonds5

About (2R,3S,4S,6R,7R,14R)-6-hydroxy-3-(methoxymethoxy)-2,4,7,14-tetramethyl-4-[(E)-2-(4-methyl-1,3-dioxetan-2-yl)ethenyl]tricyclo[5.4.3.01,8]tetradecan-9-one

(2R,3S,4S,6R,7R,14R)-6-hydroxy-3-(methoxymethoxy)-2,4,7,14-tetramethyl-4-[(E)-2-(4-methyl-1,3-dioxetan-2-yl)ethenyl]tricyclo[5.4.3.01,8]tetradecan-9-one (PubChem CID 89245588) has the molecular formula C25H40O6 and a molecular weight of 436.59 g/mol. Its IUPAC name is (2R,3S,4S,6R,7R,14R)-6-hydroxy-3-(methoxymethoxy)-2,4,7,14-tetramethyl-4-[(E)-2-(4-methyl-1,3-dioxetan-2-yl)ethenyl]tricyclo[5.4.3.01,8]tetradecan-9-one.

Molecular Properties

Compound Name(2R,3S,4S,6R,7R,14R)-6-hydroxy-3-(methoxymethoxy)-2,4,7,14-tetramethyl-4-[(E)-2-(4-methyl-1,3-dioxetan-2-yl)ethenyl]tricyclo[5.4.3.01,8]tetradecan-9-one
PubChem CID89245588
Molecular FormulaC25H40O6
Molecular Weight436.59 g/mol
Exact Mass436.28
IUPAC Name(2R,3S,4S,6R,7R,14R)-6-hydroxy-3-(methoxymethoxy)-2,4,7,14-tetramethyl-4-[(E)-2-(4-methyl-1,3-dioxetan-2-yl)ethenyl]tricyclo[5.4.3.01,8]tetradecan-9-one
SMILESCOCO[C@H]1[C@H](C)C23CCC(=O)C2[C@@](C)([C@H](C)CC3)[C@H](O)C[C@@]1(C)/C=C/C1OC(C)O1
InChIInChI=1S/C25H40O6/c1-15-7-11-25-12-8-18(26)21(25)24(15,5)19(27)13-23(4,10-9-20-30-17(3)31-20)22(16(25)2)29-14-28-6/h9-10,15-17,19-22,27H,7-8,11-14H2,1-6H3/b10-9+/t15-,16+,17?,19-,20?,21?,22+,23-,24+,25?/m1/s1
InChIKeyNEPJDZAHHPISSS-XQZYQVNSSA-N
XLogP4.06
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.59
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,3S,4S,6R,7R,14R)-6-hydroxy-3-(methoxymethoxy)-2,4,7,14-tetramethyl-4-[(E)-2-(4-methyl-1,3-dioxetan-2-yl)ethenyl]tricyclo[5.4.3.01,8]tetradecan-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,6R,7R,14R)-6-hydroxy-3-(methoxymethoxy)-2,4,7,14-tetramethyl-4-[(E)-2-(4-methyl-1,3-dioxetan-2-yl)ethenyl]tricyclo[5.4.3.01,8]tetradecan-9-one?
The IUPAC name of (2R,3S,4S,6R,7R,14R)-6-hydroxy-3-(methoxymethoxy)-2,4,7,14-tetramethyl-4-[(E)-2-(4-methyl-1,3-dioxetan-2-yl)ethenyl]tricyclo[5.4.3.01,8]tetradecan-9-one (CID 89245588) is (2R,3S,4S,6R,7R,14R)-6-hydroxy-3-(methoxymethoxy)-2,4,7,14-tetramethyl-4-[(E)-2-(4-methyl-1,3-dioxetan-2-yl)ethenyl]tricyclo[5.4.3.01,8]tetradecan-9-one.
What is the SMILES notation for (2R,3S,4S,6R,7R,14R)-6-hydroxy-3-(methoxymethoxy)-2,4,7,14-tetramethyl-4-[(E)-2-(4-methyl-1,3-dioxetan-2-yl)ethenyl]tricyclo[5.4.3.01,8]tetradecan-9-one?
The canonical SMILES for (2R,3S,4S,6R,7R,14R)-6-hydroxy-3-(methoxymethoxy)-2,4,7,14-tetramethyl-4-[(E)-2-(4-methyl-1,3-dioxetan-2-yl)ethenyl]tricyclo[5.4.3.01,8]tetradecan-9-one is COCO[C@H]1[C@H](C)C23CCC(=O)C2[C@@](C)([C@H](C)CC3)[C@H](O)C[C@@]1(C)/C=C/C1OC(C)O1.
What is the InChIKey of (2R,3S,4S,6R,7R,14R)-6-hydroxy-3-(methoxymethoxy)-2,4,7,14-tetramethyl-4-[(E)-2-(4-methyl-1,3-dioxetan-2-yl)ethenyl]tricyclo[5.4.3.01,8]tetradecan-9-one?
The InChIKey is NEPJDZAHHPISSS-XQZYQVNSSA-N. The full InChI is InChI=1S/C25H40O6/c1-15-7-11-25-12-8-18(26)21(25)24(15,5)19(27)13-23(4,10-9-20-30-17(3)31-20)22(16(25)2)29-14-28-6/h9-10,15-17,19-22,27H,7-8,11-14H2,1-6H3/b10-9+/t15-,16+,17?,19-,20?,21?,22+,23-,24+,25?/m1/s1.
What are the key properties of (2R,3S,4S,6R,7R,14R)-6-hydroxy-3-(methoxymethoxy)-2,4,7,14-tetramethyl-4-[(E)-2-(4-methyl-1,3-dioxetan-2-yl)ethenyl]tricyclo[5.4.3.01,8]tetradecan-9-one?
(2R,3S,4S,6R,7R,14R)-6-hydroxy-3-(methoxymethoxy)-2,4,7,14-tetramethyl-4-[(E)-2-(4-methyl-1,3-dioxetan-2-yl)ethenyl]tricyclo[5.4.3.01,8]tetradecan-9-one has a molecular weight of 436.59 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,6R,7R,14R)-6-hydroxy-3-(methoxymethoxy)-2,4,7,14-tetramethyl-4-[(E)-2-(4-methyl-1,3-dioxetan-2-yl)ethenyl]tricyclo[5.4.3.01,8]tetradecan-9-one is sourced from PubChem (CID 89245588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).