(3R,5S,7R,11R)-4-[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-12-ethyl-3,5,7,11-tetramethyl-oxacyclododecane-2,8-dione

C23H40O7 — CID 177411529

IUPAC(3R,5S,7R,11R)-4-[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-12-ethyl-3,5,7,11-tetramethyl-oxacyclododecane-2,8-dione
SMILESCCC1OC(=O)[C@H](C)C(O[C@@H]2C[C@@H](O)[C@@H](O)[C@H](C)O2)[C@@H](C)C[C@@H](C)C(=O)CC[C@H]1C
InChIInChI=1S/C23H40O7/c1-7-19-12(2)8-9-17(24)13(3)10-14(4)22(15(5)23(27)29-19)30-20-11-18(25)21(26)16(6)28-20/h12-16,18-22,25-26H,7-11H2,1-6H3/t12-,13-,14+,15-,16+,18-,19?,20-,21+,22?/m1/s1
InChIKeySQRZUVMGHDJWDV-GGWFKDATSA-N
MW428.57 g/mol
LogP2.85
Rot. Bonds3

About (3R,5S,7R,11R)-4-[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-12-ethyl-3,5,7,11-tetramethyl-oxacyclododecane-2,8-dione

(3R,5S,7R,11R)-4-[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-12-ethyl-3,5,7,11-tetramethyl-oxacyclododecane-2,8-dione (PubChem CID 177411529) has the molecular formula C23H40O7 and a molecular weight of 428.57 g/mol. Its IUPAC name is (3R,5S,7R,11R)-4-[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-12-ethyl-3,5,7,11-tetramethyl-oxacyclododecane-2,8-dione.

Molecular Properties

Compound Name(3R,5S,7R,11R)-4-[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-12-ethyl-3,5,7,11-tetramethyl-oxacyclododecane-2,8-dione
PubChem CID177411529
Molecular FormulaC23H40O7
Molecular Weight428.57 g/mol
Exact Mass428.28
IUPAC Name(3R,5S,7R,11R)-4-[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-12-ethyl-3,5,7,11-tetramethyl-oxacyclododecane-2,8-dione
SMILESCCC1OC(=O)[C@H](C)C(O[C@@H]2C[C@@H](O)[C@@H](O)[C@H](C)O2)[C@@H](C)C[C@@H](C)C(=O)CC[C@H]1C
InChIInChI=1S/C23H40O7/c1-7-19-12(2)8-9-17(24)13(3)10-14(4)22(15(5)23(27)29-19)30-20-11-18(25)21(26)16(6)28-20/h12-16,18-22,25-26H,7-11H2,1-6H3/t12-,13-,14+,15-,16+,18-,19?,20-,21+,22?/m1/s1
InChIKeySQRZUVMGHDJWDV-GGWFKDATSA-N
XLogP2.85
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.57
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R,5S,7R,11R)-4-[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-12-ethyl-3,5,7,11-tetramethyl-oxacyclododecane-2,8-dione with MolForge

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Related Compounds

(3R,5R,6S,7S,11R,13R,14R)-14-ethyl-6-hydroxy-3,5,7,11,13-pentamethyl-oxacyclotetradecane-2,4,10-trione
CID 59895520
(3S,9R,10S,11R,12R)-12-ethyl-4,10-dihydroxy-3,5,9,11-tetramethyl-oxacyclododecane-2,8-dione
CID 59895546
(9E)-4-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione
CID 20845996
[(2S,3R,4S,6R)-2-[[(3R,4S,5S,7R,9E,11R,12R)-12-ethyl-3,5,7,11-tetramethyl-2,8-dioxo-1-oxacyclododec-9-en-4-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-dimethylazanium
CID 56927747
(3R,4S,5S,7R,9Z,11R,12R)-12-ethyl-4-hydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione
CID 6441955
6-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-2-methyloxane-3,4-diol
CID 163002140
(8S,9R,10S,11S)-4-ethyl-8,10-dihydroxy-3,7,11-trimethyl-5-oxabicyclo[7.3.1]tridecane-2,6-dione
CID 70887250
(3R,4S,5S,6S,7S,11R,12S,13R,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-4,12-dihydroxy-3,5,7,11,13-pentamethyl-oxacyclotetradecane-2,10-dione
CID 59986234
(3R,4S,5R,7S,11S,12R,13R,14R)-14-ethyl-4,10,12-trihydroxy-3,5,7,11,13-pentamethyl-oxacyclotetradecan-2-one
CID 59895535
(3R,4S,5R,6S,7S,9R,11R,12S,13S,14S)-4-[(2R,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-6,7,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 162943502
N-[(3R,5R,6R)-6-[[(3R,4S,5S,7R,12R)-12-ethyl-3,5,7,11-tetramethyl-2,8-dioxo-1-oxacyclododec-10-en-4-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl]acetamide
CID 90723633
14-ethyl-6,12-dihydroxy-3,5,7,11,13-pentamethyl-oxacyclotetradecane-2,4,10-trione
CID 21343786

Frequently Asked Questions

What is the IUPAC name of (3R,5S,7R,11R)-4-[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-12-ethyl-3,5,7,11-tetramethyl-oxacyclododecane-2,8-dione?
The IUPAC name of (3R,5S,7R,11R)-4-[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-12-ethyl-3,5,7,11-tetramethyl-oxacyclododecane-2,8-dione (CID 177411529) is (3R,5S,7R,11R)-4-[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-12-ethyl-3,5,7,11-tetramethyl-oxacyclododecane-2,8-dione.
What is the SMILES notation for (3R,5S,7R,11R)-4-[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-12-ethyl-3,5,7,11-tetramethyl-oxacyclododecane-2,8-dione?
The canonical SMILES for (3R,5S,7R,11R)-4-[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-12-ethyl-3,5,7,11-tetramethyl-oxacyclododecane-2,8-dione is CCC1OC(=O)[C@H](C)C(O[C@@H]2C[C@@H](O)[C@@H](O)[C@H](C)O2)[C@@H](C)C[C@@H](C)C(=O)CC[C@H]1C.
What is the InChIKey of (3R,5S,7R,11R)-4-[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-12-ethyl-3,5,7,11-tetramethyl-oxacyclododecane-2,8-dione?
The InChIKey is SQRZUVMGHDJWDV-GGWFKDATSA-N. The full InChI is InChI=1S/C23H40O7/c1-7-19-12(2)8-9-17(24)13(3)10-14(4)22(15(5)23(27)29-19)30-20-11-18(25)21(26)16(6)28-20/h12-16,18-22,25-26H,7-11H2,1-6H3/t12-,13-,14+,15-,16+,18-,19?,20-,21+,22?/m1/s1.
What are the key properties of (3R,5S,7R,11R)-4-[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-12-ethyl-3,5,7,11-tetramethyl-oxacyclododecane-2,8-dione?
(3R,5S,7R,11R)-4-[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-12-ethyl-3,5,7,11-tetramethyl-oxacyclododecane-2,8-dione has a molecular weight of 428.57 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,7R,11R)-4-[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-12-ethyl-3,5,7,11-tetramethyl-oxacyclododecane-2,8-dione is sourced from PubChem (CID 177411529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).