(4S,9S)-4,9-di(propan-2-yl)-2,11-dioxabicyclo[10.4.0]hexadeca-1(16),6,12,14-tetraene-3,10-dione

C20H26O4 — CID 70274927

IUPAC(4S,9S)-4,9-di(propan-2-yl)-2,11-dioxabicyclo[10.4.0]hexadeca-1(16),6,12,14-tetraene-3,10-dione
SMILESCC(C)[C@@H]1CC=CC[C@@H](C(C)C)C(=O)Oc2ccccc2OC1=O
InChIInChI=1S/C20H26O4/c1-13(2)15-9-5-6-10-16(14(3)4)20(22)24-18-12-8-7-11-17(18)23-19(15)21/h5-8,11-16H,9-10H2,1-4H3/t15-,16-/m0/s1
InChIKeyJOPHSRZDNICSOT-HOTGVXAUSA-N
MW330.42 g/mol
LogP4.39
Rot. Bonds2

About (4S,9S)-4,9-di(propan-2-yl)-2,11-dioxabicyclo[10.4.0]hexadeca-1(16),6,12,14-tetraene-3,10-dione

(4S,9S)-4,9-di(propan-2-yl)-2,11-dioxabicyclo[10.4.0]hexadeca-1(16),6,12,14-tetraene-3,10-dione (PubChem CID 70274927) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is (4S,9S)-4,9-di(propan-2-yl)-2,11-dioxabicyclo[10.4.0]hexadeca-1(16),6,12,14-tetraene-3,10-dione.

Molecular Properties

Compound Name(4S,9S)-4,9-di(propan-2-yl)-2,11-dioxabicyclo[10.4.0]hexadeca-1(16),6,12,14-tetraene-3,10-dione
PubChem CID70274927
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name(4S,9S)-4,9-di(propan-2-yl)-2,11-dioxabicyclo[10.4.0]hexadeca-1(16),6,12,14-tetraene-3,10-dione
SMILESCC(C)[C@@H]1CC=CC[C@@H](C(C)C)C(=O)Oc2ccccc2OC1=O
InChIInChI=1S/C20H26O4/c1-13(2)15-9-5-6-10-16(14(3)4)20(22)24-18-12-8-7-11-17(18)23-19(15)21/h5-8,11-16H,9-10H2,1-4H3/t15-,16-/m0/s1
InChIKeyJOPHSRZDNICSOT-HOTGVXAUSA-N
XLogP4.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,9S)-4,9-di(propan-2-yl)-2,11-dioxabicyclo[10.4.0]hexadeca-1(16),6,12,14-tetraene-3,10-dione?
The IUPAC name of (4S,9S)-4,9-di(propan-2-yl)-2,11-dioxabicyclo[10.4.0]hexadeca-1(16),6,12,14-tetraene-3,10-dione (CID 70274927) is (4S,9S)-4,9-di(propan-2-yl)-2,11-dioxabicyclo[10.4.0]hexadeca-1(16),6,12,14-tetraene-3,10-dione.
What is the SMILES notation for (4S,9S)-4,9-di(propan-2-yl)-2,11-dioxabicyclo[10.4.0]hexadeca-1(16),6,12,14-tetraene-3,10-dione?
The canonical SMILES for (4S,9S)-4,9-di(propan-2-yl)-2,11-dioxabicyclo[10.4.0]hexadeca-1(16),6,12,14-tetraene-3,10-dione is CC(C)[C@@H]1CC=CC[C@@H](C(C)C)C(=O)Oc2ccccc2OC1=O.
What is the InChIKey of (4S,9S)-4,9-di(propan-2-yl)-2,11-dioxabicyclo[10.4.0]hexadeca-1(16),6,12,14-tetraene-3,10-dione?
The InChIKey is JOPHSRZDNICSOT-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H26O4/c1-13(2)15-9-5-6-10-16(14(3)4)20(22)24-18-12-8-7-11-17(18)23-19(15)21/h5-8,11-16H,9-10H2,1-4H3/t15-,16-/m0/s1.
What are the key properties of (4S,9S)-4,9-di(propan-2-yl)-2,11-dioxabicyclo[10.4.0]hexadeca-1(16),6,12,14-tetraene-3,10-dione?
(4S,9S)-4,9-di(propan-2-yl)-2,11-dioxabicyclo[10.4.0]hexadeca-1(16),6,12,14-tetraene-3,10-dione has a molecular weight of 330.42 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,9S)-4,9-di(propan-2-yl)-2,11-dioxabicyclo[10.4.0]hexadeca-1(16),6,12,14-tetraene-3,10-dione is sourced from PubChem (CID 70274927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).