2-[(4S,6S,8R,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6S,8S,10S)-2-formyl-4-hydroxy-10-methoxy-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]acetic acid

C37H56O15 — CID 134941500

IUPAC2-[(4S,6S,8R,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6S,8S,10S)-2-formyl-4-hydroxy-10-methoxy-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]acetic acid
SMILESC=C(CC1C[C@](C)(O)C[C@@]2(C[C@@H](OC(C)=O)C[C@H](CC(=O)O)O2)O1)[C@@H](C)[C@H](OC(C)=O)[C@H](C)C(=O)C[C@@H]1C[C@H](OC)C[C@@]2(C[C@@H](O)C[C@H](C=O)O2)O1
InChIInChI=1S/C37H56O15/c1-20(8-30-15-35(6,45)19-37(51-30)17-29(47-23(4)39)11-27(50-37)13-33(43)44)21(2)34(48-24(5)40)22(3)32(42)12-26-10-28(46-7)16-36(49-26)14-25(41)9-31(18-38)52-36/h18,21-22,25-31,34,41,45H,1,8-17,19H2,2-7H3,(H,43,44)/t21-,22-,25+,26+,27-,28+,29+,30?,31-,34+,35+,36+,37-/m1/s1
InChIKeyODPOZWJHFLPDPC-JQQWDASQSA-N
MW740.84 g/mol
LogP2.94
Rot. Bonds14

About 2-[(4S,6S,8R,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6S,8S,10S)-2-formyl-4-hydroxy-10-methoxy-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]acetic acid

2-[(4S,6S,8R,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6S,8S,10S)-2-formyl-4-hydroxy-10-methoxy-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]acetic acid (PubChem CID 134941500) has the molecular formula C37H56O15 and a molecular weight of 740.84 g/mol. Its IUPAC name is 2-[(4S,6S,8R,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6S,8S,10S)-2-formyl-4-hydroxy-10-methoxy-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]acetic acid.

Molecular Properties

Compound Name2-[(4S,6S,8R,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6S,8S,10S)-2-formyl-4-hydroxy-10-methoxy-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]acetic acid
PubChem CID134941500
Molecular FormulaC37H56O15
Molecular Weight740.84 g/mol
Exact Mass740.36
IUPAC Name2-[(4S,6S,8R,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6S,8S,10S)-2-formyl-4-hydroxy-10-methoxy-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]acetic acid
SMILESC=C(CC1C[C@](C)(O)C[C@@]2(C[C@@H](OC(C)=O)C[C@H](CC(=O)O)O2)O1)[C@@H](C)[C@H](OC(C)=O)[C@H](C)C(=O)C[C@@H]1C[C@H](OC)C[C@@]2(C[C@@H](O)C[C@H](C=O)O2)O1
InChIInChI=1S/C37H56O15/c1-20(8-30-15-35(6,45)19-37(51-30)17-29(47-23(4)39)11-27(50-37)13-33(43)44)21(2)34(48-24(5)40)22(3)32(42)12-26-10-28(46-7)16-36(49-26)14-25(41)9-31(18-38)52-36/h18,21-22,25-31,34,41,45H,1,8-17,19H2,2-7H3,(H,43,44)/t21-,22-,25+,26+,27-,28+,29+,30?,31-,34+,35+,36+,37-/m1/s1
InChIKeyODPOZWJHFLPDPC-JQQWDASQSA-N
XLogP2.94
TPSA210.65 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.84
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-[(4S,6S,8R,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6S,8S,10S)-2-formyl-4-hydroxy-10-methoxy-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S,6S,8R,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6S,8S,10S)-2-formyl-4-hydroxy-10-methoxy-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]acetic acid?
The IUPAC name of 2-[(4S,6S,8R,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6S,8S,10S)-2-formyl-4-hydroxy-10-methoxy-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]acetic acid (CID 134941500) is 2-[(4S,6S,8R,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6S,8S,10S)-2-formyl-4-hydroxy-10-methoxy-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]acetic acid.
What is the SMILES notation for 2-[(4S,6S,8R,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6S,8S,10S)-2-formyl-4-hydroxy-10-methoxy-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]acetic acid?
The canonical SMILES for 2-[(4S,6S,8R,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6S,8S,10S)-2-formyl-4-hydroxy-10-methoxy-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]acetic acid is C=C(CC1C[C@](C)(O)C[C@@]2(C[C@@H](OC(C)=O)C[C@H](CC(=O)O)O2)O1)[C@@H](C)[C@H](OC(C)=O)[C@H](C)C(=O)C[C@@H]1C[C@H](OC)C[C@@]2(C[C@@H](O)C[C@H](C=O)O2)O1.
What is the InChIKey of 2-[(4S,6S,8R,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6S,8S,10S)-2-formyl-4-hydroxy-10-methoxy-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]acetic acid?
The InChIKey is ODPOZWJHFLPDPC-JQQWDASQSA-N. The full InChI is InChI=1S/C37H56O15/c1-20(8-30-15-35(6,45)19-37(51-30)17-29(47-23(4)39)11-27(50-37)13-33(43)44)21(2)34(48-24(5)40)22(3)32(42)12-26-10-28(46-7)16-36(49-26)14-25(41)9-31(18-38)52-36/h18,21-22,25-31,34,41,45H,1,8-17,19H2,2-7H3,(H,43,44)/t21-,22-,25+,26+,27-,28+,29+,30?,31-,34+,35+,36+,37-/m1/s1.
What are the key properties of 2-[(4S,6S,8R,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6S,8S,10S)-2-formyl-4-hydroxy-10-methoxy-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]acetic acid?
2-[(4S,6S,8R,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6S,8S,10S)-2-formyl-4-hydroxy-10-methoxy-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]acetic acid has a molecular weight of 740.84 g/mol, XLogP of 2.94, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,6S,8R,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6S,8S,10S)-2-formyl-4-hydroxy-10-methoxy-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]acetic acid is sourced from PubChem (CID 134941500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).