8,12-bis(butoxymethoxy)-2,4-dihydroxy-6-(hydroxymethyl)-3,7,11-trimethyl-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-ene-5,14-dione

C28H44O10 — CID 129276417

IUPAC8,12-bis(butoxymethoxy)-2,4-dihydroxy-6-(hydroxymethyl)-3,7,11-trimethyl-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-ene-5,14-dione
SMILESCCCCOCOC1C(C)CCC2(OCOCCCC)C3(C)CC(=O)OC12C1(O)C(C)=C(O)C(=O)C31CO
InChIInChI=1S/C28H44O10/c1-6-8-12-34-16-36-23-18(3)10-11-26(37-17-35-13-9-7-2)24(5)14-20(30)38-28(23,26)27(33)19(4)21(31)22(32)25(24,27)15-29/h18,23,29,31,33H,6-17H2,1-5H3
InChIKeyORNQQKULEGPMII-UHFFFAOYSA-N
MW540.65 g/mol
LogP2.94
Rot. Bonds13

About 8,12-bis(butoxymethoxy)-2,4-dihydroxy-6-(hydroxymethyl)-3,7,11-trimethyl-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-ene-5,14-dione

8,12-bis(butoxymethoxy)-2,4-dihydroxy-6-(hydroxymethyl)-3,7,11-trimethyl-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-ene-5,14-dione (PubChem CID 129276417) has the molecular formula C28H44O10 and a molecular weight of 540.65 g/mol. Its IUPAC name is 8,12-bis(butoxymethoxy)-2,4-dihydroxy-6-(hydroxymethyl)-3,7,11-trimethyl-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-ene-5,14-dione.

Molecular Properties

Compound Name8,12-bis(butoxymethoxy)-2,4-dihydroxy-6-(hydroxymethyl)-3,7,11-trimethyl-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-ene-5,14-dione
PubChem CID129276417
Molecular FormulaC28H44O10
Molecular Weight540.65 g/mol
Exact Mass540.29
IUPAC Name8,12-bis(butoxymethoxy)-2,4-dihydroxy-6-(hydroxymethyl)-3,7,11-trimethyl-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-ene-5,14-dione
SMILESCCCCOCOC1C(C)CCC2(OCOCCCC)C3(C)CC(=O)OC12C1(O)C(C)=C(O)C(=O)C31CO
InChIInChI=1S/C28H44O10/c1-6-8-12-34-16-36-23-18(3)10-11-26(37-17-35-13-9-7-2)24(5)14-20(30)38-28(23,26)27(33)19(4)21(31)22(32)25(24,27)15-29/h18,23,29,31,33H,6-17H2,1-5H3
InChIKeyORNQQKULEGPMII-UHFFFAOYSA-N
XLogP2.94
TPSA140.98 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.65
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 8,12-bis(butoxymethoxy)-2,4-dihydroxy-6-(hydroxymethyl)-3,7,11-trimethyl-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-ene-5,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,12-bis(butoxymethoxy)-2,4-dihydroxy-6-(hydroxymethyl)-3,7,11-trimethyl-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-ene-5,14-dione?
The IUPAC name of 8,12-bis(butoxymethoxy)-2,4-dihydroxy-6-(hydroxymethyl)-3,7,11-trimethyl-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-ene-5,14-dione (CID 129276417) is 8,12-bis(butoxymethoxy)-2,4-dihydroxy-6-(hydroxymethyl)-3,7,11-trimethyl-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-ene-5,14-dione.
What is the SMILES notation for 8,12-bis(butoxymethoxy)-2,4-dihydroxy-6-(hydroxymethyl)-3,7,11-trimethyl-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-ene-5,14-dione?
The canonical SMILES for 8,12-bis(butoxymethoxy)-2,4-dihydroxy-6-(hydroxymethyl)-3,7,11-trimethyl-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-ene-5,14-dione is CCCCOCOC1C(C)CCC2(OCOCCCC)C3(C)CC(=O)OC12C1(O)C(C)=C(O)C(=O)C31CO.
What is the InChIKey of 8,12-bis(butoxymethoxy)-2,4-dihydroxy-6-(hydroxymethyl)-3,7,11-trimethyl-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-ene-5,14-dione?
The InChIKey is ORNQQKULEGPMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44O10/c1-6-8-12-34-16-36-23-18(3)10-11-26(37-17-35-13-9-7-2)24(5)14-20(30)38-28(23,26)27(33)19(4)21(31)22(32)25(24,27)15-29/h18,23,29,31,33H,6-17H2,1-5H3.
What are the key properties of 8,12-bis(butoxymethoxy)-2,4-dihydroxy-6-(hydroxymethyl)-3,7,11-trimethyl-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-ene-5,14-dione?
8,12-bis(butoxymethoxy)-2,4-dihydroxy-6-(hydroxymethyl)-3,7,11-trimethyl-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-ene-5,14-dione has a molecular weight of 540.65 g/mol, XLogP of 2.94, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8,12-bis(butoxymethoxy)-2,4-dihydroxy-6-(hydroxymethyl)-3,7,11-trimethyl-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-ene-5,14-dione is sourced from PubChem (CID 129276417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).