2,12-dimethyl-6-[(2-methylpropan-2-yl)oxy]-16-propan-2-yloxy-9,19-dioxapentacyclo[10.8.0.02,11.03,8.013,18]icosa-3(8),4,6,13(18),14,16-hexaene-10,20-dione

C27H30O6 — CID 118586558

IUPAC2,12-dimethyl-6-[(2-methylpropan-2-yl)oxy]-16-propan-2-yloxy-9,19-dioxapentacyclo[10.8.0.02,11.03,8.013,18]icosa-3(8),4,6,13(18),14,16-hexaene-10,20-dione
SMILESCC(C)Oc1ccc2c(c1)OC(=O)C1C2(C)C2C(=O)Oc3cc(OC(C)(C)C)ccc3C12C
InChIInChI=1S/C27H30O6/c1-14(2)30-15-8-10-17-19(12-15)31-23(28)21-26(17,6)22-24(29)32-20-13-16(33-25(3,4)5)9-11-18(20)27(21,22)7/h8-14,21-22H,1-7H3
InChIKeySDSMYHHMVXRTIA-UHFFFAOYSA-N
MW450.53 g/mol
LogP4.95
Rot. Bonds3

About 2,12-dimethyl-6-[(2-methylpropan-2-yl)oxy]-16-propan-2-yloxy-9,19-dioxapentacyclo[10.8.0.02,11.03,8.013,18]icosa-3(8),4,6,13(18),14,16-hexaene-10,20-dione

2,12-dimethyl-6-[(2-methylpropan-2-yl)oxy]-16-propan-2-yloxy-9,19-dioxapentacyclo[10.8.0.02,11.03,8.013,18]icosa-3(8),4,6,13(18),14,16-hexaene-10,20-dione (PubChem CID 118586558) has the molecular formula C27H30O6 and a molecular weight of 450.53 g/mol. Its IUPAC name is 2,12-dimethyl-6-[(2-methylpropan-2-yl)oxy]-16-propan-2-yloxy-9,19-dioxapentacyclo[10.8.0.02,11.03,8.013,18]icosa-3(8),4,6,13(18),14,16-hexaene-10,20-dione.

Molecular Properties

Compound Name2,12-dimethyl-6-[(2-methylpropan-2-yl)oxy]-16-propan-2-yloxy-9,19-dioxapentacyclo[10.8.0.02,11.03,8.013,18]icosa-3(8),4,6,13(18),14,16-hexaene-10,20-dione
PubChem CID118586558
Molecular FormulaC27H30O6
Molecular Weight450.53 g/mol
Exact Mass450.20
IUPAC Name2,12-dimethyl-6-[(2-methylpropan-2-yl)oxy]-16-propan-2-yloxy-9,19-dioxapentacyclo[10.8.0.02,11.03,8.013,18]icosa-3(8),4,6,13(18),14,16-hexaene-10,20-dione
SMILESCC(C)Oc1ccc2c(c1)OC(=O)C1C2(C)C2C(=O)Oc3cc(OC(C)(C)C)ccc3C12C
InChIInChI=1S/C27H30O6/c1-14(2)30-15-8-10-17-19(12-15)31-23(28)21-26(17,6)22-24(29)32-20-13-16(33-25(3,4)5)9-11-18(20)27(21,22)7/h8-14,21-22H,1-7H3
InChIKeySDSMYHHMVXRTIA-UHFFFAOYSA-N
XLogP4.95
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,12-dimethyl-6-[(2-methylpropan-2-yl)oxy]-16-propan-2-yloxy-9,19-dioxapentacyclo[10.8.0.02,11.03,8.013,18]icosa-3(8),4,6,13(18),14,16-hexaene-10,20-dione?
The IUPAC name of 2,12-dimethyl-6-[(2-methylpropan-2-yl)oxy]-16-propan-2-yloxy-9,19-dioxapentacyclo[10.8.0.02,11.03,8.013,18]icosa-3(8),4,6,13(18),14,16-hexaene-10,20-dione (CID 118586558) is 2,12-dimethyl-6-[(2-methylpropan-2-yl)oxy]-16-propan-2-yloxy-9,19-dioxapentacyclo[10.8.0.02,11.03,8.013,18]icosa-3(8),4,6,13(18),14,16-hexaene-10,20-dione.
What is the SMILES notation for 2,12-dimethyl-6-[(2-methylpropan-2-yl)oxy]-16-propan-2-yloxy-9,19-dioxapentacyclo[10.8.0.02,11.03,8.013,18]icosa-3(8),4,6,13(18),14,16-hexaene-10,20-dione?
The canonical SMILES for 2,12-dimethyl-6-[(2-methylpropan-2-yl)oxy]-16-propan-2-yloxy-9,19-dioxapentacyclo[10.8.0.02,11.03,8.013,18]icosa-3(8),4,6,13(18),14,16-hexaene-10,20-dione is CC(C)Oc1ccc2c(c1)OC(=O)C1C2(C)C2C(=O)Oc3cc(OC(C)(C)C)ccc3C12C.
What is the InChIKey of 2,12-dimethyl-6-[(2-methylpropan-2-yl)oxy]-16-propan-2-yloxy-9,19-dioxapentacyclo[10.8.0.02,11.03,8.013,18]icosa-3(8),4,6,13(18),14,16-hexaene-10,20-dione?
The InChIKey is SDSMYHHMVXRTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O6/c1-14(2)30-15-8-10-17-19(12-15)31-23(28)21-26(17,6)22-24(29)32-20-13-16(33-25(3,4)5)9-11-18(20)27(21,22)7/h8-14,21-22H,1-7H3.
What are the key properties of 2,12-dimethyl-6-[(2-methylpropan-2-yl)oxy]-16-propan-2-yloxy-9,19-dioxapentacyclo[10.8.0.02,11.03,8.013,18]icosa-3(8),4,6,13(18),14,16-hexaene-10,20-dione?
2,12-dimethyl-6-[(2-methylpropan-2-yl)oxy]-16-propan-2-yloxy-9,19-dioxapentacyclo[10.8.0.02,11.03,8.013,18]icosa-3(8),4,6,13(18),14,16-hexaene-10,20-dione has a molecular weight of 450.53 g/mol, XLogP of 4.95, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,12-dimethyl-6-[(2-methylpropan-2-yl)oxy]-16-propan-2-yloxy-9,19-dioxapentacyclo[10.8.0.02,11.03,8.013,18]icosa-3(8),4,6,13(18),14,16-hexaene-10,20-dione is sourced from PubChem (CID 118586558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).