(1S,2R,5S,6R,7R,8R,9S)-9-[(2S,3R)-1,3-bis[(4-methoxyphenyl)methoxy]-2-phenylmethoxypent-4-en-2-yl]-6-(methoxymethoxy)-8,12,12-trimethyl-11-oxatricyclo[5.3.1.12,5]dodecan-2-ol

C44H58O9 — CID 99694895

IUPAC(1S,2R,5S,6R,7R,8R,9S)-9-[(2S,3R)-1,3-bis[(4-methoxyphenyl)methoxy]-2-phenylmethoxypent-4-en-2-yl]-6-(methoxymethoxy)-8,12,12-trimethyl-11-oxatricyclo[5.3.1.12,5]dodecan-2-ol
SMILESC=C[C@@H](OCc1ccc(OC)cc1)[C@](COCc1ccc(OC)cc1)(OCc1ccccc1)[C@H]1C[C@@H]2O[C@H]([C@@H]1C)[C@H](OCOC)[C@H]1CC[C@@]2(O)C1(C)C
InChIInChI=1S/C44H58O9/c1-8-38(50-26-33-16-20-35(48-7)21-17-33)43(52-27-31-12-10-9-11-13-31,28-49-25-32-14-18-34(47-6)19-15-32)37-24-39-44(45)23-22-36(42(44,3)4)41(51-29-46-5)40(53-39)30(37)2/h8-21,30,36-41,45H,1,22-29H2,2-7H3/t30-,36-,37+,38-,39+,40-,41-,43-,44+/m1/s1
InChIKeyBVKVDKBGGYSZOP-GMUKKKBLSA-N
MW730.94 g/mol
LogP7.53
Rot. Bonds18

About (1S,2R,5S,6R,7R,8R,9S)-9-[(2S,3R)-1,3-bis[(4-methoxyphenyl)methoxy]-2-phenylmethoxypent-4-en-2-yl]-6-(methoxymethoxy)-8,12,12-trimethyl-11-oxatricyclo[5.3.1.12,5]dodecan-2-ol

(1S,2R,5S,6R,7R,8R,9S)-9-[(2S,3R)-1,3-bis[(4-methoxyphenyl)methoxy]-2-phenylmethoxypent-4-en-2-yl]-6-(methoxymethoxy)-8,12,12-trimethyl-11-oxatricyclo[5.3.1.12,5]dodecan-2-ol (PubChem CID 99694895) has the molecular formula C44H58O9 and a molecular weight of 730.94 g/mol. Its IUPAC name is (1S,2R,5S,6R,7R,8R,9S)-9-[(2S,3R)-1,3-bis[(4-methoxyphenyl)methoxy]-2-phenylmethoxypent-4-en-2-yl]-6-(methoxymethoxy)-8,12,12-trimethyl-11-oxatricyclo[5.3.1.12,5]dodecan-2-ol.

Molecular Properties

Compound Name(1S,2R,5S,6R,7R,8R,9S)-9-[(2S,3R)-1,3-bis[(4-methoxyphenyl)methoxy]-2-phenylmethoxypent-4-en-2-yl]-6-(methoxymethoxy)-8,12,12-trimethyl-11-oxatricyclo[5.3.1.12,5]dodecan-2-ol
PubChem CID99694895
Molecular FormulaC44H58O9
Molecular Weight730.94 g/mol
Exact Mass730.41
IUPAC Name(1S,2R,5S,6R,7R,8R,9S)-9-[(2S,3R)-1,3-bis[(4-methoxyphenyl)methoxy]-2-phenylmethoxypent-4-en-2-yl]-6-(methoxymethoxy)-8,12,12-trimethyl-11-oxatricyclo[5.3.1.12,5]dodecan-2-ol
SMILESC=C[C@@H](OCc1ccc(OC)cc1)[C@](COCc1ccc(OC)cc1)(OCc1ccccc1)[C@H]1C[C@@H]2O[C@H]([C@@H]1C)[C@H](OCOC)[C@H]1CC[C@@]2(O)C1(C)C
InChIInChI=1S/C44H58O9/c1-8-38(50-26-33-16-20-35(48-7)21-17-33)43(52-27-31-12-10-9-11-13-31,28-49-25-32-14-18-34(47-6)19-15-32)37-24-39-44(45)23-22-36(42(44,3)4)41(51-29-46-5)40(53-39)30(37)2/h8-21,30,36-41,45H,1,22-29H2,2-7H3/t30-,36-,37+,38-,39+,40-,41-,43-,44+/m1/s1
InChIKeyBVKVDKBGGYSZOP-GMUKKKBLSA-N
XLogP7.53
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.94
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1S,2R,5S,6R,7R,8R,9S)-9-[(2S,3R)-1,3-bis[(4-methoxyphenyl)methoxy]-2-phenylmethoxypent-4-en-2-yl]-6-(methoxymethoxy)-8,12,12-trimethyl-11-oxatricyclo[5.3.1.12,5]dodecan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,6R,7R,8R,9S)-9-[(2S,3R)-1,3-bis[(4-methoxyphenyl)methoxy]-2-phenylmethoxypent-4-en-2-yl]-6-(methoxymethoxy)-8,12,12-trimethyl-11-oxatricyclo[5.3.1.12,5]dodecan-2-ol?
The IUPAC name of (1S,2R,5S,6R,7R,8R,9S)-9-[(2S,3R)-1,3-bis[(4-methoxyphenyl)methoxy]-2-phenylmethoxypent-4-en-2-yl]-6-(methoxymethoxy)-8,12,12-trimethyl-11-oxatricyclo[5.3.1.12,5]dodecan-2-ol (CID 99694895) is (1S,2R,5S,6R,7R,8R,9S)-9-[(2S,3R)-1,3-bis[(4-methoxyphenyl)methoxy]-2-phenylmethoxypent-4-en-2-yl]-6-(methoxymethoxy)-8,12,12-trimethyl-11-oxatricyclo[5.3.1.12,5]dodecan-2-ol.
What is the SMILES notation for (1S,2R,5S,6R,7R,8R,9S)-9-[(2S,3R)-1,3-bis[(4-methoxyphenyl)methoxy]-2-phenylmethoxypent-4-en-2-yl]-6-(methoxymethoxy)-8,12,12-trimethyl-11-oxatricyclo[5.3.1.12,5]dodecan-2-ol?
The canonical SMILES for (1S,2R,5S,6R,7R,8R,9S)-9-[(2S,3R)-1,3-bis[(4-methoxyphenyl)methoxy]-2-phenylmethoxypent-4-en-2-yl]-6-(methoxymethoxy)-8,12,12-trimethyl-11-oxatricyclo[5.3.1.12,5]dodecan-2-ol is C=C[C@@H](OCc1ccc(OC)cc1)[C@](COCc1ccc(OC)cc1)(OCc1ccccc1)[C@H]1C[C@@H]2O[C@H]([C@@H]1C)[C@H](OCOC)[C@H]1CC[C@@]2(O)C1(C)C.
What is the InChIKey of (1S,2R,5S,6R,7R,8R,9S)-9-[(2S,3R)-1,3-bis[(4-methoxyphenyl)methoxy]-2-phenylmethoxypent-4-en-2-yl]-6-(methoxymethoxy)-8,12,12-trimethyl-11-oxatricyclo[5.3.1.12,5]dodecan-2-ol?
The InChIKey is BVKVDKBGGYSZOP-GMUKKKBLSA-N. The full InChI is InChI=1S/C44H58O9/c1-8-38(50-26-33-16-20-35(48-7)21-17-33)43(52-27-31-12-10-9-11-13-31,28-49-25-32-14-18-34(47-6)19-15-32)37-24-39-44(45)23-22-36(42(44,3)4)41(51-29-46-5)40(53-39)30(37)2/h8-21,30,36-41,45H,1,22-29H2,2-7H3/t30-,36-,37+,38-,39+,40-,41-,43-,44+/m1/s1.
What are the key properties of (1S,2R,5S,6R,7R,8R,9S)-9-[(2S,3R)-1,3-bis[(4-methoxyphenyl)methoxy]-2-phenylmethoxypent-4-en-2-yl]-6-(methoxymethoxy)-8,12,12-trimethyl-11-oxatricyclo[5.3.1.12,5]dodecan-2-ol?
(1S,2R,5S,6R,7R,8R,9S)-9-[(2S,3R)-1,3-bis[(4-methoxyphenyl)methoxy]-2-phenylmethoxypent-4-en-2-yl]-6-(methoxymethoxy)-8,12,12-trimethyl-11-oxatricyclo[5.3.1.12,5]dodecan-2-ol has a molecular weight of 730.94 g/mol, XLogP of 7.53, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,6R,7R,8R,9S)-9-[(2S,3R)-1,3-bis[(4-methoxyphenyl)methoxy]-2-phenylmethoxypent-4-en-2-yl]-6-(methoxymethoxy)-8,12,12-trimethyl-11-oxatricyclo[5.3.1.12,5]dodecan-2-ol is sourced from PubChem (CID 99694895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).