(2R,4S,6R,7R,9R,14R)-4-cyclohex-2-en-1-yl-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one;(2R,4S,6R,7R,9R,14R)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one

C48H80O8 — CID 162111569

IUPAC(2R,4S,6R,7R,9R,14R)-4-cyclohex-2-en-1-yl-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one;(2R,4S,6R,7R,9R,14R)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one
SMILESCOCO[C@@H]1C[C@@](C)(C2C=CCCC2)C(=O)[C@H](C)C23CCC(OC)C2[C@@]1(C)[C@H](C)CC3.COCO[C@@H]1C[C@H](C)C(=O)[C@H](C)C23CCC(OC)C2[C@@]1(C)[C@H](C)CC3
InChIInChI=1S/C27H44O4.C21H36O4/c1-18-12-14-27-15-13-21(30-6)23(27)26(18,4)22(31-17-29-5)16-25(3,24(28)19(27)2)20-10-8-7-9-11-20;1-13-11-17(25-12-23-5)20(4)14(2)7-9-21(15(3)18(13)22)10-8-16(24-6)19(20)21/h8,10,18-23H,7,9,11-17H2,1-6H3;13-17,19H,7-12H2,1-6H3/t18-,19+,20?,21?,22-,23?,25+,26+,27?;13-,14+,15-,16?,17+,19?,20-,21?/m10/s1
InChIKeyZGFIESTWSMUJKL-WUABHKTPSA-N
MW785.16 g/mol
LogP9.86
Rot. Bonds9

About (2R,4S,6R,7R,9R,14R)-4-cyclohex-2-en-1-yl-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one;(2R,4S,6R,7R,9R,14R)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one

(2R,4S,6R,7R,9R,14R)-4-cyclohex-2-en-1-yl-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one;(2R,4S,6R,7R,9R,14R)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one (PubChem CID 162111569) has the molecular formula C48H80O8 and a molecular weight of 785.16 g/mol. Its IUPAC name is (2R,4S,6R,7R,9R,14R)-4-cyclohex-2-en-1-yl-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one;(2R,4S,6R,7R,9R,14R)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one.

Molecular Properties

Compound Name(2R,4S,6R,7R,9R,14R)-4-cyclohex-2-en-1-yl-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one;(2R,4S,6R,7R,9R,14R)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one
PubChem CID162111569
Molecular FormulaC48H80O8
Molecular Weight785.16 g/mol
Exact Mass784.59
IUPAC Name(2R,4S,6R,7R,9R,14R)-4-cyclohex-2-en-1-yl-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one;(2R,4S,6R,7R,9R,14R)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one
SMILESCOCO[C@@H]1C[C@@](C)(C2C=CCCC2)C(=O)[C@H](C)C23CCC(OC)C2[C@@]1(C)[C@H](C)CC3.COCO[C@@H]1C[C@H](C)C(=O)[C@H](C)C23CCC(OC)C2[C@@]1(C)[C@H](C)CC3
InChIInChI=1S/C27H44O4.C21H36O4/c1-18-12-14-27-15-13-21(30-6)23(27)26(18,4)22(31-17-29-5)16-25(3,24(28)19(27)2)20-10-8-7-9-11-20;1-13-11-17(25-12-23-5)20(4)14(2)7-9-21(15(3)18(13)22)10-8-16(24-6)19(20)21/h8,10,18-23H,7,9,11-17H2,1-6H3;13-17,19H,7-12H2,1-6H3/t18-,19+,20?,21?,22-,23?,25+,26+,27?;13-,14+,15-,16?,17+,19?,20-,21?/m10/s1
InChIKeyZGFIESTWSMUJKL-WUABHKTPSA-N
XLogP9.86
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.16
LogP ≤ 59.86
H-Bond Donors ≤ 50
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'}

Analyze (2R,4S,6R,7R,9R,14R)-4-cyclohex-2-en-1-yl-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one;(2R,4S,6R,7R,9R,14R)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,6R,7R,9R,14R)-4-cyclohex-2-en-1-yl-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one;(2R,4S,6R,7R,9R,14R)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one?
The IUPAC name of (2R,4S,6R,7R,9R,14R)-4-cyclohex-2-en-1-yl-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one;(2R,4S,6R,7R,9R,14R)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one (CID 162111569) is (2R,4S,6R,7R,9R,14R)-4-cyclohex-2-en-1-yl-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one;(2R,4S,6R,7R,9R,14R)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one.
What is the SMILES notation for (2R,4S,6R,7R,9R,14R)-4-cyclohex-2-en-1-yl-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one;(2R,4S,6R,7R,9R,14R)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one?
The canonical SMILES for (2R,4S,6R,7R,9R,14R)-4-cyclohex-2-en-1-yl-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one;(2R,4S,6R,7R,9R,14R)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one is COCO[C@@H]1C[C@@](C)(C2C=CCCC2)C(=O)[C@H](C)C23CCC(OC)C2[C@@]1(C)[C@H](C)CC3.COCO[C@@H]1C[C@H](C)C(=O)[C@H](C)C23CCC(OC)C2[C@@]1(C)[C@H](C)CC3.
What is the InChIKey of (2R,4S,6R,7R,9R,14R)-4-cyclohex-2-en-1-yl-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one;(2R,4S,6R,7R,9R,14R)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one?
The InChIKey is ZGFIESTWSMUJKL-WUABHKTPSA-N. The full InChI is InChI=1S/C27H44O4.C21H36O4/c1-18-12-14-27-15-13-21(30-6)23(27)26(18,4)22(31-17-29-5)16-25(3,24(28)19(27)2)20-10-8-7-9-11-20;1-13-11-17(25-12-23-5)20(4)14(2)7-9-21(15(3)18(13)22)10-8-16(24-6)19(20)21/h8,10,18-23H,7,9,11-17H2,1-6H3;13-17,19H,7-12H2,1-6H3/t18-,19+,20?,21?,22-,23?,25+,26+,27?;13-,14+,15-,16?,17+,19?,20-,21?/m10/s1.
What are the key properties of (2R,4S,6R,7R,9R,14R)-4-cyclohex-2-en-1-yl-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one;(2R,4S,6R,7R,9R,14R)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one?
(2R,4S,6R,7R,9R,14R)-4-cyclohex-2-en-1-yl-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one;(2R,4S,6R,7R,9R,14R)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one has a molecular weight of 785.16 g/mol, XLogP of 9.86, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,6R,7R,9R,14R)-4-cyclohex-2-en-1-yl-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one;(2R,4S,6R,7R,9R,14R)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one is sourced from PubChem (CID 162111569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).