9-(1,3-dioxolan-2-yl)-2-[[(2R,3R,4S,5R,6R)-3-hydroxy-5-methoxy-6-methyl-4-methylsulfanyloxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid

C30H46O8S — CID 70047916

IUPAC9-(1,3-dioxolan-2-yl)-2-[[(2R,3R,4S,5R,6R)-3-hydroxy-5-methoxy-6-methyl-4-methylsulfanyloxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
SMILESCO[C@H]1[C@@H](SC)[C@H](O)[C@H](OCC23CC4C(C)CCC4C4(C5OCCO5)CC2C=C(C(C)C)C34C(=O)O)O[C@@H]1C
InChIInChI=1S/C30H46O8S/c1-15(2)21-11-18-12-29(27-35-9-10-36-27)20-8-7-16(3)19(20)13-28(18,30(21,29)26(32)33)14-37-25-22(31)24(39-6)23(34-5)17(4)38-25/h11,15-20,22-25,27,31H,7-10,12-14H2,1-6H3,(H,32,33)/t16?,17-,18?,19?,20?,22+,23-,24+,25-,28?,29?,30?/m1/s1
InChIKeySPOMGYGPALHDAD-UTUKMRDLSA-N
MW566.76 g/mol
LogP3.95
Rot. Bonds8

About 9-(1,3-dioxolan-2-yl)-2-[[(2R,3R,4S,5R,6R)-3-hydroxy-5-methoxy-6-methyl-4-methylsulfanyloxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid

9-(1,3-dioxolan-2-yl)-2-[[(2R,3R,4S,5R,6R)-3-hydroxy-5-methoxy-6-methyl-4-methylsulfanyloxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid (PubChem CID 70047916) has the molecular formula C30H46O8S and a molecular weight of 566.76 g/mol. Its IUPAC name is 9-(1,3-dioxolan-2-yl)-2-[[(2R,3R,4S,5R,6R)-3-hydroxy-5-methoxy-6-methyl-4-methylsulfanyloxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid.

Molecular Properties

Compound Name9-(1,3-dioxolan-2-yl)-2-[[(2R,3R,4S,5R,6R)-3-hydroxy-5-methoxy-6-methyl-4-methylsulfanyloxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
PubChem CID70047916
Molecular FormulaC30H46O8S
Molecular Weight566.76 g/mol
Exact Mass566.29
IUPAC Name9-(1,3-dioxolan-2-yl)-2-[[(2R,3R,4S,5R,6R)-3-hydroxy-5-methoxy-6-methyl-4-methylsulfanyloxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
SMILESCO[C@H]1[C@@H](SC)[C@H](O)[C@H](OCC23CC4C(C)CCC4C4(C5OCCO5)CC2C=C(C(C)C)C34C(=O)O)O[C@@H]1C
InChIInChI=1S/C30H46O8S/c1-15(2)21-11-18-12-29(27-35-9-10-36-27)20-8-7-16(3)19(20)13-28(18,30(21,29)26(32)33)14-37-25-22(31)24(39-6)23(34-5)17(4)38-25/h11,15-20,22-25,27,31H,7-10,12-14H2,1-6H3,(H,32,33)/t16?,17-,18?,19?,20?,22+,23-,24+,25-,28?,29?,30?/m1/s1
InChIKeySPOMGYGPALHDAD-UTUKMRDLSA-N
XLogP3.95
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.76
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 9-(1,3-dioxolan-2-yl)-2-[[(2R,3R,4S,5R,6R)-3-hydroxy-5-methoxy-6-methyl-4-methylsulfanyloxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(1,3-dioxolan-2-yl)-2-[[(2R,3R,4S,5R,6R)-3-hydroxy-5-methoxy-6-methyl-4-methylsulfanyloxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
The IUPAC name of 9-(1,3-dioxolan-2-yl)-2-[[(2R,3R,4S,5R,6R)-3-hydroxy-5-methoxy-6-methyl-4-methylsulfanyloxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid (CID 70047916) is 9-(1,3-dioxolan-2-yl)-2-[[(2R,3R,4S,5R,6R)-3-hydroxy-5-methoxy-6-methyl-4-methylsulfanyloxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid.
What is the SMILES notation for 9-(1,3-dioxolan-2-yl)-2-[[(2R,3R,4S,5R,6R)-3-hydroxy-5-methoxy-6-methyl-4-methylsulfanyloxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
The canonical SMILES for 9-(1,3-dioxolan-2-yl)-2-[[(2R,3R,4S,5R,6R)-3-hydroxy-5-methoxy-6-methyl-4-methylsulfanyloxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid is CO[C@H]1[C@@H](SC)[C@H](O)[C@H](OCC23CC4C(C)CCC4C4(C5OCCO5)CC2C=C(C(C)C)C34C(=O)O)O[C@@H]1C.
What is the InChIKey of 9-(1,3-dioxolan-2-yl)-2-[[(2R,3R,4S,5R,6R)-3-hydroxy-5-methoxy-6-methyl-4-methylsulfanyloxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
The InChIKey is SPOMGYGPALHDAD-UTUKMRDLSA-N. The full InChI is InChI=1S/C30H46O8S/c1-15(2)21-11-18-12-29(27-35-9-10-36-27)20-8-7-16(3)19(20)13-28(18,30(21,29)26(32)33)14-37-25-22(31)24(39-6)23(34-5)17(4)38-25/h11,15-20,22-25,27,31H,7-10,12-14H2,1-6H3,(H,32,33)/t16?,17-,18?,19?,20?,22+,23-,24+,25-,28?,29?,30?/m1/s1.
What are the key properties of 9-(1,3-dioxolan-2-yl)-2-[[(2R,3R,4S,5R,6R)-3-hydroxy-5-methoxy-6-methyl-4-methylsulfanyloxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
9-(1,3-dioxolan-2-yl)-2-[[(2R,3R,4S,5R,6R)-3-hydroxy-5-methoxy-6-methyl-4-methylsulfanyloxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid has a molecular weight of 566.76 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1,3-dioxolan-2-yl)-2-[[(2R,3R,4S,5R,6R)-3-hydroxy-5-methoxy-6-methyl-4-methylsulfanyloxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid is sourced from PubChem (CID 70047916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).