(1R,6R,8R,10S,15S)-17-cyclooctyl-8-cyclooctyloxy-3,12-dihydroxy-3-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane 12-oxide

C27H48O9P2S — CID 174243595

IUPAC(1R,6R,8R,10S,15S)-17-cyclooctyl-8-cyclooctyloxy-3,12-dihydroxy-3-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane 12-oxide
SMILESO=P1(O)OC[C@@H]2C[C@@H](OP(O)(=S)OC[C@H]3C[C@@H](OC4CCCCCCC4)C[C@@H]3O1)C(C1CCCCCCC1)O2
InChIInChI=1S/C27H48O9P2S/c28-37(29)31-19-24-17-26(27(34-24)20-11-7-3-1-4-8-12-20)36-38(30,39)32-18-21-15-23(16-25(21)35-37)33-22-13-9-5-2-6-10-14-22/h20-27H,1-19H2,(H,28,29)(H,30,39)/t21-,23-,24+,25+,26-,27?,38?/m1/s1
InChIKeyYLMAGMQWPVRFQN-WOCQHPRFSA-N
MW610.69 g/mol
LogP6.55
Rot. Bonds3

About (1R,6R,8R,10S,15S)-17-cyclooctyl-8-cyclooctyloxy-3,12-dihydroxy-3-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane 12-oxide

(1R,6R,8R,10S,15S)-17-cyclooctyl-8-cyclooctyloxy-3,12-dihydroxy-3-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane 12-oxide (PubChem CID 174243595) has the molecular formula C27H48O9P2S and a molecular weight of 610.69 g/mol. Its IUPAC name is (1R,6R,8R,10S,15S)-17-cyclooctyl-8-cyclooctyloxy-3,12-dihydroxy-3-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane 12-oxide.

Molecular Properties

Compound Name(1R,6R,8R,10S,15S)-17-cyclooctyl-8-cyclooctyloxy-3,12-dihydroxy-3-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane 12-oxide
PubChem CID174243595
Molecular FormulaC27H48O9P2S
Molecular Weight610.69 g/mol
Exact Mass610.25
IUPAC Name(1R,6R,8R,10S,15S)-17-cyclooctyl-8-cyclooctyloxy-3,12-dihydroxy-3-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane 12-oxide
SMILESO=P1(O)OC[C@@H]2C[C@@H](OP(O)(=S)OC[C@H]3C[C@@H](OC4CCCCCCC4)C[C@@H]3O1)C(C1CCCCCCC1)O2
InChIInChI=1S/C27H48O9P2S/c28-37(29)31-19-24-17-26(27(34-24)20-11-7-3-1-4-8-12-20)36-38(30,39)32-18-21-15-23(16-25(21)35-37)33-22-13-9-5-2-6-10-14-22/h20-27H,1-19H2,(H,28,29)(H,30,39)/t21-,23-,24+,25+,26-,27?,38?/m1/s1
InChIKeyYLMAGMQWPVRFQN-WOCQHPRFSA-N
XLogP6.55
TPSA112.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.69
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1R,6R,8R,10S,15S)-17-cyclooctyl-8-cyclooctyloxy-3,12-dihydroxy-3-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane 12-oxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,6R,8R,10S,15S)-17-cyclooctyl-8-cyclooctyloxy-3,12-dihydroxy-3-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane 12-oxide?
The IUPAC name of (1R,6R,8R,10S,15S)-17-cyclooctyl-8-cyclooctyloxy-3,12-dihydroxy-3-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane 12-oxide (CID 174243595) is (1R,6R,8R,10S,15S)-17-cyclooctyl-8-cyclooctyloxy-3,12-dihydroxy-3-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane 12-oxide.
What is the SMILES notation for (1R,6R,8R,10S,15S)-17-cyclooctyl-8-cyclooctyloxy-3,12-dihydroxy-3-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane 12-oxide?
The canonical SMILES for (1R,6R,8R,10S,15S)-17-cyclooctyl-8-cyclooctyloxy-3,12-dihydroxy-3-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane 12-oxide is O=P1(O)OC[C@@H]2C[C@@H](OP(O)(=S)OC[C@H]3C[C@@H](OC4CCCCCCC4)C[C@@H]3O1)C(C1CCCCCCC1)O2.
What is the InChIKey of (1R,6R,8R,10S,15S)-17-cyclooctyl-8-cyclooctyloxy-3,12-dihydroxy-3-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane 12-oxide?
The InChIKey is YLMAGMQWPVRFQN-WOCQHPRFSA-N. The full InChI is InChI=1S/C27H48O9P2S/c28-37(29)31-19-24-17-26(27(34-24)20-11-7-3-1-4-8-12-20)36-38(30,39)32-18-21-15-23(16-25(21)35-37)33-22-13-9-5-2-6-10-14-22/h20-27H,1-19H2,(H,28,29)(H,30,39)/t21-,23-,24+,25+,26-,27?,38?/m1/s1.
What are the key properties of (1R,6R,8R,10S,15S)-17-cyclooctyl-8-cyclooctyloxy-3,12-dihydroxy-3-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane 12-oxide?
(1R,6R,8R,10S,15S)-17-cyclooctyl-8-cyclooctyloxy-3,12-dihydroxy-3-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane 12-oxide has a molecular weight of 610.69 g/mol, XLogP of 6.55, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R,8R,10S,15S)-17-cyclooctyl-8-cyclooctyloxy-3,12-dihydroxy-3-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane 12-oxide is sourced from PubChem (CID 174243595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).