(2S,7S,8S,9S)-9-ethyl-5-[(3S)-3-hydroxypent-1-en-2-yl]-6,10,12-trioxatricyclo[5.3.1.12,5]dodecane-8,11-diol

C16H26O6 — CID 170042000

IUPAC(2S,7S,8S,9S)-9-ethyl-5-[(3S)-3-hydroxypent-1-en-2-yl]-6,10,12-trioxatricyclo[5.3.1.12,5]dodecane-8,11-diol
SMILESC=C([C@@H](O)CC)C12CC[C@H](O1)C1O[C@@H](CC)[C@H](O)[C@H](O2)C1O
InChIInChI=1S/C16H26O6/c1-4-9(17)8(3)16-7-6-11(21-16)14-13(19)15(22-16)12(18)10(5-2)20-14/h9-15,17-19H,3-7H2,1-2H3/t9-,10-,11-,12-,13?,14?,15-,16?/m0/s1
InChIKeyNXRZEKKCLCHPER-JVUPSORYSA-N
MW314.38 g/mol
LogP0.49
Rot. Bonds4

About (2S,7S,8S,9S)-9-ethyl-5-[(3S)-3-hydroxypent-1-en-2-yl]-6,10,12-trioxatricyclo[5.3.1.12,5]dodecane-8,11-diol

(2S,7S,8S,9S)-9-ethyl-5-[(3S)-3-hydroxypent-1-en-2-yl]-6,10,12-trioxatricyclo[5.3.1.12,5]dodecane-8,11-diol (PubChem CID 170042000) has the molecular formula C16H26O6 and a molecular weight of 314.38 g/mol. Its IUPAC name is (2S,7S,8S,9S)-9-ethyl-5-[(3S)-3-hydroxypent-1-en-2-yl]-6,10,12-trioxatricyclo[5.3.1.12,5]dodecane-8,11-diol.

Molecular Properties

Compound Name(2S,7S,8S,9S)-9-ethyl-5-[(3S)-3-hydroxypent-1-en-2-yl]-6,10,12-trioxatricyclo[5.3.1.12,5]dodecane-8,11-diol
PubChem CID170042000
Molecular FormulaC16H26O6
Molecular Weight314.38 g/mol
Exact Mass314.17
IUPAC Name(2S,7S,8S,9S)-9-ethyl-5-[(3S)-3-hydroxypent-1-en-2-yl]-6,10,12-trioxatricyclo[5.3.1.12,5]dodecane-8,11-diol
SMILESC=C([C@@H](O)CC)C12CC[C@H](O1)C1O[C@@H](CC)[C@H](O)[C@H](O2)C1O
InChIInChI=1S/C16H26O6/c1-4-9(17)8(3)16-7-6-11(21-16)14-13(19)15(22-16)12(18)10(5-2)20-14/h9-15,17-19H,3-7H2,1-2H3/t9-,10-,11-,12-,13?,14?,15-,16?/m0/s1
InChIKeyNXRZEKKCLCHPER-JVUPSORYSA-N
XLogP0.49
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,7S,8S,9S)-9-ethyl-5-[(3S)-3-hydroxypent-1-en-2-yl]-6,10,12-trioxatricyclo[5.3.1.12,5]dodecane-8,11-diol?
The IUPAC name of (2S,7S,8S,9S)-9-ethyl-5-[(3S)-3-hydroxypent-1-en-2-yl]-6,10,12-trioxatricyclo[5.3.1.12,5]dodecane-8,11-diol (CID 170042000) is (2S,7S,8S,9S)-9-ethyl-5-[(3S)-3-hydroxypent-1-en-2-yl]-6,10,12-trioxatricyclo[5.3.1.12,5]dodecane-8,11-diol.
What is the SMILES notation for (2S,7S,8S,9S)-9-ethyl-5-[(3S)-3-hydroxypent-1-en-2-yl]-6,10,12-trioxatricyclo[5.3.1.12,5]dodecane-8,11-diol?
The canonical SMILES for (2S,7S,8S,9S)-9-ethyl-5-[(3S)-3-hydroxypent-1-en-2-yl]-6,10,12-trioxatricyclo[5.3.1.12,5]dodecane-8,11-diol is C=C([C@@H](O)CC)C12CC[C@H](O1)C1O[C@@H](CC)[C@H](O)[C@H](O2)C1O.
What is the InChIKey of (2S,7S,8S,9S)-9-ethyl-5-[(3S)-3-hydroxypent-1-en-2-yl]-6,10,12-trioxatricyclo[5.3.1.12,5]dodecane-8,11-diol?
The InChIKey is NXRZEKKCLCHPER-JVUPSORYSA-N. The full InChI is InChI=1S/C16H26O6/c1-4-9(17)8(3)16-7-6-11(21-16)14-13(19)15(22-16)12(18)10(5-2)20-14/h9-15,17-19H,3-7H2,1-2H3/t9-,10-,11-,12-,13?,14?,15-,16?/m0/s1.
What are the key properties of (2S,7S,8S,9S)-9-ethyl-5-[(3S)-3-hydroxypent-1-en-2-yl]-6,10,12-trioxatricyclo[5.3.1.12,5]dodecane-8,11-diol?
(2S,7S,8S,9S)-9-ethyl-5-[(3S)-3-hydroxypent-1-en-2-yl]-6,10,12-trioxatricyclo[5.3.1.12,5]dodecane-8,11-diol has a molecular weight of 314.38 g/mol, XLogP of 0.49, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7S,8S,9S)-9-ethyl-5-[(3S)-3-hydroxypent-1-en-2-yl]-6,10,12-trioxatricyclo[5.3.1.12,5]dodecane-8,11-diol is sourced from PubChem (CID 170042000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).