(1S,5R,7R,8R,11S,12R,13S)-5-[(3E,5E)-6-bromohexa-3,5-dienyl]-1,7-dihydroxy-13-[(2R,3R,4S,5S,6S)-3-hydroxy-4,5-dimethoxy-6-methyloxan-2-yl]oxy-5,8,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadecan-3-one

C30H49BrO10 — CID 637091

IUPAC(1S,5R,7R,8R,11S,12R,13S)-5-[(3E,5E)-6-bromohexa-3,5-dienyl]-1,7-dihydroxy-13-[(2R,3R,4S,5S,6S)-3-hydroxy-4,5-dimethoxy-6-methyloxan-2-yl]oxy-5,8,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadecan-3-one
SMILESCO[C@@H]1[C@@H](OC)[C@@H](O)[C@H](O[C@H]2C[C@@]3(O)CC(=O)O[C@](C)(CC/C=C/C=C/Br)C[C@@H](O)[C@H](C)CC[C@H](O3)[C@@H]2C)O[C@H]1C
InChIInChI=1S/C30H49BrO10/c1-18-11-12-22-19(2)23(39-28-25(34)27(37-6)26(36-5)20(3)38-28)16-30(35,40-22)17-24(33)41-29(4,15-21(18)32)13-9-7-8-10-14-31/h7-8,10,14,18-23,25-28,32,34-35H,9,11-13,15-17H2,1-6H3/b8-7+,14-10+/t18-,19+,20+,21-,22+,23+,25-,26+,27+,28+,29-,30+/m1/s1
InChIKeyIFLWJWSXKDLJIN-RHAGIDFESA-N
MW649.62 g/mol
LogP3.74
Rot. Bonds8

About (1S,5R,7R,8R,11S,12R,13S)-5-[(3E,5E)-6-bromohexa-3,5-dienyl]-1,7-dihydroxy-13-[(2R,3R,4S,5S,6S)-3-hydroxy-4,5-dimethoxy-6-methyloxan-2-yl]oxy-5,8,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadecan-3-one

(1S,5R,7R,8R,11S,12R,13S)-5-[(3E,5E)-6-bromohexa-3,5-dienyl]-1,7-dihydroxy-13-[(2R,3R,4S,5S,6S)-3-hydroxy-4,5-dimethoxy-6-methyloxan-2-yl]oxy-5,8,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadecan-3-one (PubChem CID 637091) has the molecular formula C30H49BrO10 and a molecular weight of 649.62 g/mol. Its IUPAC name is (1S,5R,7R,8R,11S,12R,13S)-5-[(3E,5E)-6-bromohexa-3,5-dienyl]-1,7-dihydroxy-13-[(2R,3R,4S,5S,6S)-3-hydroxy-4,5-dimethoxy-6-methyloxan-2-yl]oxy-5,8,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadecan-3-one.

Molecular Properties

Compound Name(1S,5R,7R,8R,11S,12R,13S)-5-[(3E,5E)-6-bromohexa-3,5-dienyl]-1,7-dihydroxy-13-[(2R,3R,4S,5S,6S)-3-hydroxy-4,5-dimethoxy-6-methyloxan-2-yl]oxy-5,8,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadecan-3-one
PubChem CID637091
Molecular FormulaC30H49BrO10
Molecular Weight649.62 g/mol
Exact Mass648.25
IUPAC Name(1S,5R,7R,8R,11S,12R,13S)-5-[(3E,5E)-6-bromohexa-3,5-dienyl]-1,7-dihydroxy-13-[(2R,3R,4S,5S,6S)-3-hydroxy-4,5-dimethoxy-6-methyloxan-2-yl]oxy-5,8,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadecan-3-one
SMILESCO[C@@H]1[C@@H](OC)[C@@H](O)[C@H](O[C@H]2C[C@@]3(O)CC(=O)O[C@](C)(CC/C=C/C=C/Br)C[C@@H](O)[C@H](C)CC[C@H](O3)[C@@H]2C)O[C@H]1C
InChIInChI=1S/C30H49BrO10/c1-18-11-12-22-19(2)23(39-28-25(34)27(37-6)26(36-5)20(3)38-28)16-30(35,40-22)17-24(33)41-29(4,15-21(18)32)13-9-7-8-10-14-31/h7-8,10,14,18-23,25-28,32,34-35H,9,11-13,15-17H2,1-6H3/b8-7+,14-10+/t18-,19+,20+,21-,22+,23+,25-,26+,27+,28+,29-,30+/m1/s1
InChIKeyIFLWJWSXKDLJIN-RHAGIDFESA-N
XLogP3.74
TPSA133.14 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.62
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1S,5R,7R,8R,11S,12R,13S)-5-[(3E,5E)-6-bromohexa-3,5-dienyl]-1,7-dihydroxy-13-[(2R,3R,4S,5S,6S)-3-hydroxy-4,5-dimethoxy-6-methyloxan-2-yl]oxy-5,8,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadecan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,7R,8R,11S,12R,13S)-5-[(3E,5E)-6-bromohexa-3,5-dienyl]-1,7-dihydroxy-13-[(2R,3R,4S,5S,6S)-3-hydroxy-4,5-dimethoxy-6-methyloxan-2-yl]oxy-5,8,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadecan-3-one?
The IUPAC name of (1S,5R,7R,8R,11S,12R,13S)-5-[(3E,5E)-6-bromohexa-3,5-dienyl]-1,7-dihydroxy-13-[(2R,3R,4S,5S,6S)-3-hydroxy-4,5-dimethoxy-6-methyloxan-2-yl]oxy-5,8,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadecan-3-one (CID 637091) is (1S,5R,7R,8R,11S,12R,13S)-5-[(3E,5E)-6-bromohexa-3,5-dienyl]-1,7-dihydroxy-13-[(2R,3R,4S,5S,6S)-3-hydroxy-4,5-dimethoxy-6-methyloxan-2-yl]oxy-5,8,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadecan-3-one.
What is the SMILES notation for (1S,5R,7R,8R,11S,12R,13S)-5-[(3E,5E)-6-bromohexa-3,5-dienyl]-1,7-dihydroxy-13-[(2R,3R,4S,5S,6S)-3-hydroxy-4,5-dimethoxy-6-methyloxan-2-yl]oxy-5,8,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadecan-3-one?
The canonical SMILES for (1S,5R,7R,8R,11S,12R,13S)-5-[(3E,5E)-6-bromohexa-3,5-dienyl]-1,7-dihydroxy-13-[(2R,3R,4S,5S,6S)-3-hydroxy-4,5-dimethoxy-6-methyloxan-2-yl]oxy-5,8,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadecan-3-one is CO[C@@H]1[C@@H](OC)[C@@H](O)[C@H](O[C@H]2C[C@@]3(O)CC(=O)O[C@](C)(CC/C=C/C=C/Br)C[C@@H](O)[C@H](C)CC[C@H](O3)[C@@H]2C)O[C@H]1C.
What is the InChIKey of (1S,5R,7R,8R,11S,12R,13S)-5-[(3E,5E)-6-bromohexa-3,5-dienyl]-1,7-dihydroxy-13-[(2R,3R,4S,5S,6S)-3-hydroxy-4,5-dimethoxy-6-methyloxan-2-yl]oxy-5,8,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadecan-3-one?
The InChIKey is IFLWJWSXKDLJIN-RHAGIDFESA-N. The full InChI is InChI=1S/C30H49BrO10/c1-18-11-12-22-19(2)23(39-28-25(34)27(37-6)26(36-5)20(3)38-28)16-30(35,40-22)17-24(33)41-29(4,15-21(18)32)13-9-7-8-10-14-31/h7-8,10,14,18-23,25-28,32,34-35H,9,11-13,15-17H2,1-6H3/b8-7+,14-10+/t18-,19+,20+,21-,22+,23+,25-,26+,27+,28+,29-,30+/m1/s1.
What are the key properties of (1S,5R,7R,8R,11S,12R,13S)-5-[(3E,5E)-6-bromohexa-3,5-dienyl]-1,7-dihydroxy-13-[(2R,3R,4S,5S,6S)-3-hydroxy-4,5-dimethoxy-6-methyloxan-2-yl]oxy-5,8,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadecan-3-one?
(1S,5R,7R,8R,11S,12R,13S)-5-[(3E,5E)-6-bromohexa-3,5-dienyl]-1,7-dihydroxy-13-[(2R,3R,4S,5S,6S)-3-hydroxy-4,5-dimethoxy-6-methyloxan-2-yl]oxy-5,8,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadecan-3-one has a molecular weight of 649.62 g/mol, XLogP of 3.74, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,7R,8R,11S,12R,13S)-5-[(3E,5E)-6-bromohexa-3,5-dienyl]-1,7-dihydroxy-13-[(2R,3R,4S,5S,6S)-3-hydroxy-4,5-dimethoxy-6-methyloxan-2-yl]oxy-5,8,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadecan-3-one is sourced from PubChem (CID 637091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).