(3R,4R)-4-[(2R,6S,8R,9S,10R)-9-hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one

C20H34O4 — CID 91121035

IUPAC(3R,4R)-4-[(2R,6S,8R,9S,10R)-9-hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one
SMILESCC[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)C=C(C)C[C@@H](C)[C@H]1OC(=O)[C@@H]1C
InChIInChI=1S/C20H34O4/c1-8-12(3)17(21)15(6)18(22)13(4)9-11(2)10-14(5)19-16(7)20(23)24-19/h9,12-17,19,21H,8,10H2,1-7H3/t12-,13+,14-,15-,16-,17+,19-/m1/s1
InChIKeyWOISDAHQBUYEAF-LXRSYGCISA-N
MW338.49 g/mol
LogP3.77
Rot. Bonds9

About (3R,4R)-4-[(2R,6S,8R,9S,10R)-9-hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one

(3R,4R)-4-[(2R,6S,8R,9S,10R)-9-hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one (PubChem CID 91121035) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is (3R,4R)-4-[(2R,6S,8R,9S,10R)-9-hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one.

Molecular Properties

Compound Name(3R,4R)-4-[(2R,6S,8R,9S,10R)-9-hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one
PubChem CID91121035
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name(3R,4R)-4-[(2R,6S,8R,9S,10R)-9-hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one
SMILESCC[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)C=C(C)C[C@@H](C)[C@H]1OC(=O)[C@@H]1C
InChIInChI=1S/C20H34O4/c1-8-12(3)17(21)15(6)18(22)13(4)9-11(2)10-14(5)19-16(7)20(23)24-19/h9,12-17,19,21H,8,10H2,1-7H3/t12-,13+,14-,15-,16-,17+,19-/m1/s1
InChIKeyWOISDAHQBUYEAF-LXRSYGCISA-N
XLogP3.77
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'four_member_lactones', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[(2R,6S,8R,9S,10R)-9-hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one?
The IUPAC name of (3R,4R)-4-[(2R,6S,8R,9S,10R)-9-hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one (CID 91121035) is (3R,4R)-4-[(2R,6S,8R,9S,10R)-9-hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one.
What is the SMILES notation for (3R,4R)-4-[(2R,6S,8R,9S,10R)-9-hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one?
The canonical SMILES for (3R,4R)-4-[(2R,6S,8R,9S,10R)-9-hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one is CC[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)C=C(C)C[C@@H](C)[C@H]1OC(=O)[C@@H]1C.
What is the InChIKey of (3R,4R)-4-[(2R,6S,8R,9S,10R)-9-hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one?
The InChIKey is WOISDAHQBUYEAF-LXRSYGCISA-N. The full InChI is InChI=1S/C20H34O4/c1-8-12(3)17(21)15(6)18(22)13(4)9-11(2)10-14(5)19-16(7)20(23)24-19/h9,12-17,19,21H,8,10H2,1-7H3/t12-,13+,14-,15-,16-,17+,19-/m1/s1.
What are the key properties of (3R,4R)-4-[(2R,6S,8R,9S,10R)-9-hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one?
(3R,4R)-4-[(2R,6S,8R,9S,10R)-9-hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one has a molecular weight of 338.49 g/mol, XLogP of 3.77, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[(2R,6S,8R,9S,10R)-9-hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one is sourced from PubChem (CID 91121035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).