(4S)-4-[bis(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylideneoxolan-2-one

C22H20O8 — CID 10476763

IUPAC(4S)-4-[bis(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylideneoxolan-2-one
SMILESC=C1C(=O)OC[C@H]1C(c1cc(OC)c2c(c1)OCO2)c1cc(OC)c2c(c1)OCO2
InChIInChI=1S/C22H20O8/c1-11-14(8-26-22(11)23)19(12-4-15(24-2)20-17(6-12)27-9-29-20)13-5-16(25-3)21-18(7-13)28-10-30-21/h4-7,14,19H,1,8-10H2,2-3H3/t14-/m1/s1
InChIKeyHSEIBOLBSKVJFP-CQSZACIVSA-N
MW412.39 g/mol
LogP3.02
Rot. Bonds5

About (4S)-4-[bis(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylideneoxolan-2-one

(4S)-4-[bis(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylideneoxolan-2-one (PubChem CID 10476763) has the molecular formula C22H20O8 and a molecular weight of 412.39 g/mol. Its IUPAC name is (4S)-4-[bis(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylideneoxolan-2-one.

Molecular Properties

Compound Name(4S)-4-[bis(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylideneoxolan-2-one
PubChem CID10476763
Molecular FormulaC22H20O8
Molecular Weight412.39 g/mol
Exact Mass412.12
IUPAC Name(4S)-4-[bis(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylideneoxolan-2-one
SMILESC=C1C(=O)OC[C@H]1C(c1cc(OC)c2c(c1)OCO2)c1cc(OC)c2c(c1)OCO2
InChIInChI=1S/C22H20O8/c1-11-14(8-26-22(11)23)19(12-4-15(24-2)20-17(6-12)27-9-29-20)13-5-16(25-3)21-18(7-13)28-10-30-21/h4-7,14,19H,1,8-10H2,2-3H3/t14-/m1/s1
InChIKeyHSEIBOLBSKVJFP-CQSZACIVSA-N
XLogP3.02
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.39
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[bis(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylideneoxolan-2-one?
The IUPAC name of (4S)-4-[bis(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylideneoxolan-2-one (CID 10476763) is (4S)-4-[bis(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylideneoxolan-2-one.
What is the SMILES notation for (4S)-4-[bis(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylideneoxolan-2-one?
The canonical SMILES for (4S)-4-[bis(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylideneoxolan-2-one is C=C1C(=O)OC[C@H]1C(c1cc(OC)c2c(c1)OCO2)c1cc(OC)c2c(c1)OCO2.
What is the InChIKey of (4S)-4-[bis(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylideneoxolan-2-one?
The InChIKey is HSEIBOLBSKVJFP-CQSZACIVSA-N. The full InChI is InChI=1S/C22H20O8/c1-11-14(8-26-22(11)23)19(12-4-15(24-2)20-17(6-12)27-9-29-20)13-5-16(25-3)21-18(7-13)28-10-30-21/h4-7,14,19H,1,8-10H2,2-3H3/t14-/m1/s1.
What are the key properties of (4S)-4-[bis(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylideneoxolan-2-one?
(4S)-4-[bis(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylideneoxolan-2-one has a molecular weight of 412.39 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[bis(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylideneoxolan-2-one is sourced from PubChem (CID 10476763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).