(6R,9E,15E)-11-[(6R)-4-hydroxy-6-methyloxan-2-yl]oxy-5-(4-hydroxy-3-methyl-6-oxooctyl)-6,16,18-trimethyl-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one

C37H60O8 — CID 177002455

IUPAC(6R,9E,15E)-11-[(6R)-4-hydroxy-6-methyloxan-2-yl]oxy-5-(4-hydroxy-3-methyl-6-oxooctyl)-6,16,18-trimethyl-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one
SMILESCCC(=O)CC(O)C(C)CCC1OC(=O)CC2CC=C(C)C(O2)/C(C)=C/CCCC(OC2CC(O)C[C@@H](C)O2)/C=C/CC[C@H]1C
InChIInChI=1S/C37H60O8/c1-7-29(38)21-33(40)24(2)17-19-34-25(3)12-8-10-14-31(43-36-22-30(39)20-28(6)42-36)15-11-9-13-26(4)37-27(5)16-18-32(44-37)23-35(41)45-34/h10,13-14,16,24-25,28,30-34,36-37,39-40H,7-9,11-12,15,17-23H2,1-6H3/b14-10+,26-13+/t24?,25-,28-,30?,31?,32?,33?,34?,36?,37?/m1/s1
InChIKeyMKVIDXPPDNIWPD-BUTCMHBBSA-N
MW632.88 g/mol
LogP6.91
Rot. Bonds9

About (6R,9E,15E)-11-[(6R)-4-hydroxy-6-methyloxan-2-yl]oxy-5-(4-hydroxy-3-methyl-6-oxooctyl)-6,16,18-trimethyl-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one

(6R,9E,15E)-11-[(6R)-4-hydroxy-6-methyloxan-2-yl]oxy-5-(4-hydroxy-3-methyl-6-oxooctyl)-6,16,18-trimethyl-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one (PubChem CID 177002455) has the molecular formula C37H60O8 and a molecular weight of 632.88 g/mol. Its IUPAC name is (6R,9E,15E)-11-[(6R)-4-hydroxy-6-methyloxan-2-yl]oxy-5-(4-hydroxy-3-methyl-6-oxooctyl)-6,16,18-trimethyl-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one.

Molecular Properties

Compound Name(6R,9E,15E)-11-[(6R)-4-hydroxy-6-methyloxan-2-yl]oxy-5-(4-hydroxy-3-methyl-6-oxooctyl)-6,16,18-trimethyl-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one
PubChem CID177002455
Molecular FormulaC37H60O8
Molecular Weight632.88 g/mol
Exact Mass632.43
IUPAC Name(6R,9E,15E)-11-[(6R)-4-hydroxy-6-methyloxan-2-yl]oxy-5-(4-hydroxy-3-methyl-6-oxooctyl)-6,16,18-trimethyl-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one
SMILESCCC(=O)CC(O)C(C)CCC1OC(=O)CC2CC=C(C)C(O2)/C(C)=C/CCCC(OC2CC(O)C[C@@H](C)O2)/C=C/CC[C@H]1C
InChIInChI=1S/C37H60O8/c1-7-29(38)21-33(40)24(2)17-19-34-25(3)12-8-10-14-31(43-36-22-30(39)20-28(6)42-36)15-11-9-13-26(4)37-27(5)16-18-32(44-37)23-35(41)45-34/h10,13-14,16,24-25,28,30-34,36-37,39-40H,7-9,11-12,15,17-23H2,1-6H3/b14-10+,26-13+/t24?,25-,28-,30?,31?,32?,33?,34?,36?,37?/m1/s1
InChIKeyMKVIDXPPDNIWPD-BUTCMHBBSA-N
XLogP6.91
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.88
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (6R,9E,15E)-11-[(6R)-4-hydroxy-6-methyloxan-2-yl]oxy-5-(4-hydroxy-3-methyl-6-oxooctyl)-6,16,18-trimethyl-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,9E,15E)-11-[(6R)-4-hydroxy-6-methyloxan-2-yl]oxy-5-(4-hydroxy-3-methyl-6-oxooctyl)-6,16,18-trimethyl-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one?
The IUPAC name of (6R,9E,15E)-11-[(6R)-4-hydroxy-6-methyloxan-2-yl]oxy-5-(4-hydroxy-3-methyl-6-oxooctyl)-6,16,18-trimethyl-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one (CID 177002455) is (6R,9E,15E)-11-[(6R)-4-hydroxy-6-methyloxan-2-yl]oxy-5-(4-hydroxy-3-methyl-6-oxooctyl)-6,16,18-trimethyl-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one.
What is the SMILES notation for (6R,9E,15E)-11-[(6R)-4-hydroxy-6-methyloxan-2-yl]oxy-5-(4-hydroxy-3-methyl-6-oxooctyl)-6,16,18-trimethyl-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one?
The canonical SMILES for (6R,9E,15E)-11-[(6R)-4-hydroxy-6-methyloxan-2-yl]oxy-5-(4-hydroxy-3-methyl-6-oxooctyl)-6,16,18-trimethyl-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one is CCC(=O)CC(O)C(C)CCC1OC(=O)CC2CC=C(C)C(O2)/C(C)=C/CCCC(OC2CC(O)C[C@@H](C)O2)/C=C/CC[C@H]1C.
What is the InChIKey of (6R,9E,15E)-11-[(6R)-4-hydroxy-6-methyloxan-2-yl]oxy-5-(4-hydroxy-3-methyl-6-oxooctyl)-6,16,18-trimethyl-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one?
The InChIKey is MKVIDXPPDNIWPD-BUTCMHBBSA-N. The full InChI is InChI=1S/C37H60O8/c1-7-29(38)21-33(40)24(2)17-19-34-25(3)12-8-10-14-31(43-36-22-30(39)20-28(6)42-36)15-11-9-13-26(4)37-27(5)16-18-32(44-37)23-35(41)45-34/h10,13-14,16,24-25,28,30-34,36-37,39-40H,7-9,11-12,15,17-23H2,1-6H3/b14-10+,26-13+/t24?,25-,28-,30?,31?,32?,33?,34?,36?,37?/m1/s1.
What are the key properties of (6R,9E,15E)-11-[(6R)-4-hydroxy-6-methyloxan-2-yl]oxy-5-(4-hydroxy-3-methyl-6-oxooctyl)-6,16,18-trimethyl-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one?
(6R,9E,15E)-11-[(6R)-4-hydroxy-6-methyloxan-2-yl]oxy-5-(4-hydroxy-3-methyl-6-oxooctyl)-6,16,18-trimethyl-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one has a molecular weight of 632.88 g/mol, XLogP of 6.91, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9E,15E)-11-[(6R)-4-hydroxy-6-methyloxan-2-yl]oxy-5-(4-hydroxy-3-methyl-6-oxooctyl)-6,16,18-trimethyl-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one is sourced from PubChem (CID 177002455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).