(2R,3S,4R,7R,14R)-6-hydroxy-3-(methoxymethoxy)-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.01,8]tetradecane-4-carbaldehyde

C21H34O5 — CID 89331189

IUPAC(2R,3S,4R,7R,14R)-6-hydroxy-3-(methoxymethoxy)-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.01,8]tetradecane-4-carbaldehyde
SMILESCOCO[C@H]1[C@H](C)C23CCC(=O)C2[C@](C)(C(O)C[C@@]1(C)C=O)[C@H](C)CC3
InChIInChI=1S/C21H34O5/c1-13-6-8-21-9-7-15(23)17(21)20(13,4)16(24)10-19(3,11-22)18(14(21)2)26-12-25-5/h11,13-14,16-18,24H,6-10,12H2,1-5H3/t13-,14+,16?,17?,18+,19+,20+,21?/m1/s1
InChIKeyJERZHOLXCCMTGQ-RUHXRPNUSA-N
MW366.50 g/mol
LogP2.98
Rot. Bonds4

About (2R,3S,4R,7R,14R)-6-hydroxy-3-(methoxymethoxy)-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.01,8]tetradecane-4-carbaldehyde

(2R,3S,4R,7R,14R)-6-hydroxy-3-(methoxymethoxy)-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.01,8]tetradecane-4-carbaldehyde (PubChem CID 89331189) has the molecular formula C21H34O5 and a molecular weight of 366.50 g/mol. Its IUPAC name is (2R,3S,4R,7R,14R)-6-hydroxy-3-(methoxymethoxy)-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.01,8]tetradecane-4-carbaldehyde.

Molecular Properties

Compound Name(2R,3S,4R,7R,14R)-6-hydroxy-3-(methoxymethoxy)-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.01,8]tetradecane-4-carbaldehyde
PubChem CID89331189
Molecular FormulaC21H34O5
Molecular Weight366.50 g/mol
Exact Mass366.24
IUPAC Name(2R,3S,4R,7R,14R)-6-hydroxy-3-(methoxymethoxy)-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.01,8]tetradecane-4-carbaldehyde
SMILESCOCO[C@H]1[C@H](C)C23CCC(=O)C2[C@](C)(C(O)C[C@@]1(C)C=O)[C@H](C)CC3
InChIInChI=1S/C21H34O5/c1-13-6-8-21-9-7-15(23)17(21)20(13,4)16(24)10-19(3,11-22)18(14(21)2)26-12-25-5/h11,13-14,16-18,24H,6-10,12H2,1-5H3/t13-,14+,16?,17?,18+,19+,20+,21?/m1/s1
InChIKeyJERZHOLXCCMTGQ-RUHXRPNUSA-N
XLogP2.98
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,7R,14R)-6-hydroxy-3-(methoxymethoxy)-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.01,8]tetradecane-4-carbaldehyde?
The IUPAC name of (2R,3S,4R,7R,14R)-6-hydroxy-3-(methoxymethoxy)-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.01,8]tetradecane-4-carbaldehyde (CID 89331189) is (2R,3S,4R,7R,14R)-6-hydroxy-3-(methoxymethoxy)-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.01,8]tetradecane-4-carbaldehyde.
What is the SMILES notation for (2R,3S,4R,7R,14R)-6-hydroxy-3-(methoxymethoxy)-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.01,8]tetradecane-4-carbaldehyde?
The canonical SMILES for (2R,3S,4R,7R,14R)-6-hydroxy-3-(methoxymethoxy)-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.01,8]tetradecane-4-carbaldehyde is COCO[C@H]1[C@H](C)C23CCC(=O)C2[C@](C)(C(O)C[C@@]1(C)C=O)[C@H](C)CC3.
What is the InChIKey of (2R,3S,4R,7R,14R)-6-hydroxy-3-(methoxymethoxy)-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.01,8]tetradecane-4-carbaldehyde?
The InChIKey is JERZHOLXCCMTGQ-RUHXRPNUSA-N. The full InChI is InChI=1S/C21H34O5/c1-13-6-8-21-9-7-15(23)17(21)20(13,4)16(24)10-19(3,11-22)18(14(21)2)26-12-25-5/h11,13-14,16-18,24H,6-10,12H2,1-5H3/t13-,14+,16?,17?,18+,19+,20+,21?/m1/s1.
What are the key properties of (2R,3S,4R,7R,14R)-6-hydroxy-3-(methoxymethoxy)-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.01,8]tetradecane-4-carbaldehyde?
(2R,3S,4R,7R,14R)-6-hydroxy-3-(methoxymethoxy)-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.01,8]tetradecane-4-carbaldehyde has a molecular weight of 366.50 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,7R,14R)-6-hydroxy-3-(methoxymethoxy)-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.01,8]tetradecane-4-carbaldehyde is sourced from PubChem (CID 89331189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).