(3R,7S,8S,9S,10R)-11-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7,8-dihydroxy-2,3,10-trimethyl-9-propan-2-yloxyundec-1-en-5-one

C22H40O6 — CID 134971556

IUPAC(3R,7S,8S,9S,10R)-11-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7,8-dihydroxy-2,3,10-trimethyl-9-propan-2-yloxyundec-1-en-5-one
SMILESC=C(C)[C@H](C)CC(=O)C[C@H](O)[C@H](O)[C@@H](OC(C)C)[C@H](C)C[C@@H]1COC(C)(C)O1
InChIInChI=1S/C22H40O6/c1-13(2)15(5)9-17(23)11-19(24)20(25)21(27-14(3)4)16(6)10-18-12-26-22(7,8)28-18/h14-16,18-21,24-25H,1,9-12H2,2-8H3/t15-,16-,18-,19+,20+,21+/m1/s1
InChIKeyFHRGEVXZXLBTKD-YBZCJVABSA-N
MW400.56 g/mol
LogP3.24
Rot. Bonds12

About (3R,7S,8S,9S,10R)-11-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7,8-dihydroxy-2,3,10-trimethyl-9-propan-2-yloxyundec-1-en-5-one

(3R,7S,8S,9S,10R)-11-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7,8-dihydroxy-2,3,10-trimethyl-9-propan-2-yloxyundec-1-en-5-one (PubChem CID 134971556) has the molecular formula C22H40O6 and a molecular weight of 400.56 g/mol. Its IUPAC name is (3R,7S,8S,9S,10R)-11-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7,8-dihydroxy-2,3,10-trimethyl-9-propan-2-yloxyundec-1-en-5-one.

Molecular Properties

Compound Name(3R,7S,8S,9S,10R)-11-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7,8-dihydroxy-2,3,10-trimethyl-9-propan-2-yloxyundec-1-en-5-one
PubChem CID134971556
Molecular FormulaC22H40O6
Molecular Weight400.56 g/mol
Exact Mass400.28
IUPAC Name(3R,7S,8S,9S,10R)-11-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7,8-dihydroxy-2,3,10-trimethyl-9-propan-2-yloxyundec-1-en-5-one
SMILESC=C(C)[C@H](C)CC(=O)C[C@H](O)[C@H](O)[C@@H](OC(C)C)[C@H](C)C[C@@H]1COC(C)(C)O1
InChIInChI=1S/C22H40O6/c1-13(2)15(5)9-17(23)11-19(24)20(25)21(27-14(3)4)16(6)10-18-12-26-22(7,8)28-18/h14-16,18-21,24-25H,1,9-12H2,2-8H3/t15-,16-,18-,19+,20+,21+/m1/s1
InChIKeyFHRGEVXZXLBTKD-YBZCJVABSA-N
XLogP3.24
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-1-(6-ethyl-4,6-dihydroxyoxan-3-yl)-3-hydroxy-2-(hydroxymethyl)-3-[(2S,3R)-2-methyl-3-[(2S)-pent-4-en-2-yl]oxiran-2-yl]propan-1-one
CID 58626919
(4R,5S,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-5-hydroxy-2,6-dimethyl-9-(2-methyl-1,3-dioxolan-2-yl)-4-prop-2-enylnonan-3-one
CID 69520565
2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-5-hydroxy-2,6-dimethyl-9-(2-methyl-1,3-dioxolan-2-yl)-4-prop-2-enylnonan-3-one
CID 69520569
(4S,5R,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-5-hydroxy-2,6-dimethyl-9-(2-methyl-1,3-dioxolan-2-yl)-4-prop-2-enylnonan-3-one
CID 69520975
2-(2,2-Dimethyl-1,3-dioxan-4-yl)-5-hydroxy-2,6-dimethyl-9-(2-methyl-1,3-dioxolan-2-yl)-4-prop-2-enylnonan-3-one
CID 77665993
(3R,4S,5R,6S,7S,11R,12S,13R,14R)-14-ethyl-6,12-dihydroxy-3,5,7,11,13-pentamethyl-9-methylidene-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-oxacyclotetradecane-2,10-dione
CID 89126798
(3R,4S,6R,7S,11R,12S,13R,14R)-14-ethyl-6,12-dihydroxy-3,7,11,13-tetramethyl-9-methylidene-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-oxacyclotetradecane-2,10-dione
CID 89213334
(3R,4S,5R,6S,7R,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6-prop-1-en-2-yl-oxacyclotetradecane-2,10-dione
CID 89243375
(2R,3S,4R,5R,7R,10R,11S,12S,13R)-2-ethyl-3,4,9,9,10-pentahydroxy-12-[(6-methoxy-2-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl)methyl]-3,5,7,11,13-pentamethyl-14-methylidene-oxacyclotetradecan-6-one
CID 89366713
(2R,3S)-1-(6-ethyl-4,6-dihydroxyoxan-3-yl)-3-hydroxy-2-(hydroxymethyl)-3-[(3R)-2-methyl-3-[(2S)-pent-4-en-2-yl]oxiran-2-yl]propan-1-one
CID 91038456
1-[(4R)-5-(2,3-dihydroxypropyl)-4-methoxy-2-[[(4R)-4-methyl-3-methylideneoxan-2-yl]methyl]oxolan-3-yl]-4-hydroxyheptan-2-one
CID 132027550
3-[(2S,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-methylpentan-2-one
CID 139990910

Frequently Asked Questions

What is the IUPAC name of (3R,7S,8S,9S,10R)-11-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7,8-dihydroxy-2,3,10-trimethyl-9-propan-2-yloxyundec-1-en-5-one?
The IUPAC name of (3R,7S,8S,9S,10R)-11-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7,8-dihydroxy-2,3,10-trimethyl-9-propan-2-yloxyundec-1-en-5-one (CID 134971556) is (3R,7S,8S,9S,10R)-11-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7,8-dihydroxy-2,3,10-trimethyl-9-propan-2-yloxyundec-1-en-5-one.
What is the SMILES notation for (3R,7S,8S,9S,10R)-11-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7,8-dihydroxy-2,3,10-trimethyl-9-propan-2-yloxyundec-1-en-5-one?
The canonical SMILES for (3R,7S,8S,9S,10R)-11-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7,8-dihydroxy-2,3,10-trimethyl-9-propan-2-yloxyundec-1-en-5-one is C=C(C)[C@H](C)CC(=O)C[C@H](O)[C@H](O)[C@@H](OC(C)C)[C@H](C)C[C@@H]1COC(C)(C)O1.
What is the InChIKey of (3R,7S,8S,9S,10R)-11-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7,8-dihydroxy-2,3,10-trimethyl-9-propan-2-yloxyundec-1-en-5-one?
The InChIKey is FHRGEVXZXLBTKD-YBZCJVABSA-N. The full InChI is InChI=1S/C22H40O6/c1-13(2)15(5)9-17(23)11-19(24)20(25)21(27-14(3)4)16(6)10-18-12-26-22(7,8)28-18/h14-16,18-21,24-25H,1,9-12H2,2-8H3/t15-,16-,18-,19+,20+,21+/m1/s1.
What are the key properties of (3R,7S,8S,9S,10R)-11-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7,8-dihydroxy-2,3,10-trimethyl-9-propan-2-yloxyundec-1-en-5-one?
(3R,7S,8S,9S,10R)-11-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7,8-dihydroxy-2,3,10-trimethyl-9-propan-2-yloxyundec-1-en-5-one has a molecular weight of 400.56 g/mol, XLogP of 3.24, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7S,8S,9S,10R)-11-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7,8-dihydroxy-2,3,10-trimethyl-9-propan-2-yloxyundec-1-en-5-one is sourced from PubChem (CID 134971556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).